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Volume 69 
Part 5 
Page o634  
May 2013  

Received 11 March 2013
Accepted 18 March 2013
Online 5 April 2013

Key indicators
Single-crystal X-ray study
T = 193 K
Mean [sigma](O-B) = 0.004 Å
R = 0.046
wR = 0.124
Data-to-parameter ratio = 14.1
Details
Open access

2,4-Bis(dimethylamino)-1,3,5-trimethyl-6-(nitrooxy)borazine

aPO Box 5800, MS 1411, Sandia National Laboratories, Albuquerque, NM 87185-1411, USA, and bPO Box 5800, MS 0892, Sandia National Laboratories, Albuquerque, NM 87185-0892, USA
Correspondence e-mail: marodri@sandia.gov

In the title compound, C7H21B3N6O3, the r.m.s. deviation of the borazine ring atoms is 0.019 Å. The dimethylamino groups are orientated at 41.80 (7) and 36.43 (7)° with respect to the borazine ring. The nitrooxy group is almost normal to the borazine ring [dihedral angle = 85.33 (14)°]. The methyl C atom trans to the NO3 group is displaced by -0.512 (3) Å from the ring plane, whereas the two ortho-methyl C atoms are displaced by 0.239 (3) and 0.178 (3) Å.

Related literature

2,4-Bis(dimethylamino)-6-chloro-1,3,5-trimethylborazine (II) (Rodriguez & Borek, 2013[Rodriguez, M. A. & Borek, T. T. (2013). Acta Cryst. E69, o309.]) displays a similar structure to the title compound. However, the title compound displays a near planar borazine ring, whereas (II) shows a boat conformation. For further synthetic details, see: Brennan et al. (1960[Brennan, G. L., Dahl, G. H. & Schaeffer, R. (1960). J. Am. Chem. Soc. 82, 6248-6250.]).

[Scheme 1]

Experimental

Crystal data
  • C7H21B3N6O3

  • Mr = 269.73

  • Triclinic, [P \overline 1]

  • a = 8.7017 (15) Å

  • b = 10.2205 (16) Å

  • c = 10.3082 (15) Å

  • [alpha] = 117.624 (2)°

  • [beta] = 92.371 (2)°

  • [gamma] = 113.744 (2)°

  • V = 713.5 (2) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.09 mm-1

  • T = 193 K

  • 0.21 × 0.14 × 0.12 mm

Data collection
  • Bruker APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.981, Tmax = 0.990

  • 5210 measured reflections

  • 2515 independent reflections

  • 1754 reflections with I > 2[sigma](I)

  • Rint = 0.024

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.124

  • S = 1.03

  • 2515 reflections

  • 179 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.16 e Å-3

  • [Delta][rho]min = -0.24 e Å-3

Data collection: APEX2 (Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: XSHELL. (Bruker, 2000[Bruker (2000). XSHELL. Bruker AXS Inc., Madison, Wisconsin, USA.]) and Mercury (Macrae et al., 2006[Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB7055 ).


Acknowledgements

Sandia is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94 A L85000.

References

Brennan, G. L., Dahl, G. H. & Schaeffer, R. (1960). J. Am. Chem. Soc. 82, 6248-6250.  [CrossRef] [ChemPort] [ISI]
Bruker (2000). XSHELL. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.  [ISI] [CrossRef] [ChemPort] [details]
Rodriguez, M. A. & Borek, T. T. (2013). Acta Cryst. E69, o309.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, o634  [ doi:10.1107/S1600536813007484 ]

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