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Volume 69 
Part 2 
Page o309  
February 2013  

Received 15 January 2013
Accepted 23 January 2013
Online 31 January 2013

[lh5576sup1]
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Key indicators
Single-crystal X-ray study
T = 193 K
Mean [sigma](N-C) = 0.003 Å
R = 0.040
wR = 0.110
Data-to-parameter ratio = 15.8
Details
Open access

6-Chloro-2,4-bis(dimethylamino)-1,3,5-trimethylborazine

Mark A. Rodrigueza* and Theodore T. Borekb

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

The borazine ring of the title molecule, C7H21B3ClN5, shows a mild distortion from a planar to a flattened boat conformation. Steric effects due to the methyl and dimethylamine substituents appear to be the cause of this distortion.

Related literature

The borazine ring in 2,4,6-tris(dimethylamino)-1,3,5-trimethylborazine (Rodriguez & Borek, 2006[Rodriguez, M. A. & Borek, T. T. (2006). Acta Cryst. E62, o3341-o3343.]) shows a greater distortion from planarity towards a boat conformation compared to the title compound. For the synthesis, see: Beachley & Durkin (1974[Beachley, O. T. Jr & Durkin, T. R. (1974). Inorg. Chem. 13, 1768-1770.]).

[Scheme 1]

Experimental

Crystal data

  • C7H21B3ClN5

  • Mr = 243.17

  • Monoclinic, P 21 /c

  • a = 8.493 (3) Å

  • b = 10.285 (3) Å

  • c = 15.247 (5) Å

  • [beta] = 94.512 (4)°

  • V = 1327.8 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.27 mm-1

  • T = 193 K

  • 0.25 × 0.20 × 0.15 mm
Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.935, Tmax = 0.962

  • 9381 measured reflections

  • 2397 independent reflections

  • 1757 reflections with I > 2[sigma](I)

  • Rint = 0.037
Refinement

  • R[F2 > 2[sigma](F2)] = 0.040

  • wR(F2) = 0.110

  • S = 1.03

  • 2397 reflections

  • 152 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.18 e Å-3

  • [Delta][rho]min = -0.23 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.]); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5576 ).

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

Beachley, O. T. Jr & Durkin, T. R. (1974). Inorg. Chem. 13, 1768-1770.  [CrossRef] [ChemPort] [ISI]
Bruker (2000). XSHELL. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Rodriguez, M. A. & Borek, T. T. (2006). Acta Cryst. E62, o3341-o3343.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2013). E69, o309  [ doi:10.1107/S1600536813002420 ]

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