1,2-Bis{[3,5-bis­(2,6-diisopropyl­phen­yl)phen­yl]imino}­acenaphthene toluene monosolvate

Lohr, T.L.; Piers, W.E.; Parvez, M.

doi:10.1107/S1600536811031242

Volume 67
Part 9
Page o2280
September 2011

Received 26 July 2011
Accepted 2 August 2011
Online 11 August 2011

Key indicators
Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R = 0.059
wR = 0.163
Data-to-parameter ratio = 7.5
Details

1,2-Bis{[3,5-bis(2,6-diisopropylphenyl)phenyl]imino}acenaphthene toluene monosolvate

Tracy L. Lohr,^a Warren E. Piers ^a and Masood Parvez ^a ^*

^aDepartment of Chemistry, The University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4
Correspondence e-mail: parvez@ucalgary.ca

In the title compound, C₇₂H₈₀N₂·C₇H₈, the acenaphthene ring system is essentially planar, with a maximum deviation of 0.041 (3) Å. The benzene rings bonded to the the N atoms are essentially parallel, forming a dihedral angle of 0.80 (11)°, and these rings form dihedral angles of 87.49 (9) and 88.25 (10)° with the mean plane of the acenaphthene ring system. The methyl C atoms of three of the isopropyl groups are disordered of two sets of sites of equal occupancy.

Related literature

For background to water splitting, see: Yang & Hall (2010); Kee et al. (2011); Blakemore et al. (2010). For related structures, see: El-Ayaan et al. (2003, 2004); Fedushkin et al. (2004); Coventry et al. (2004); Lohr et al. (2011).

Experimental

Crystal data

C₇₂H₈₀N₂·C₇H₈
M_r = 1065.51
Triclinic, P 1
a = 10.4847 (2) Å
b = 10.8571 (3) Å
c = 14.8431 (3) Å
= 77.447 (1)°
= 82.283 (1)°
= 85.908 (1)°
V = 1632.76 (6) Å³
Z = 1
Cu K radiation
= 0.46 mm^-1
T = 100 K
0.20 × 0.20 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2004) T_min = 0.914, T_max = 0.914
25750 measured reflections
5747 independent reflections
5578 reflections with I > 2(I)
R_int = 0.036

Refinement

R[F² > 2(F²)] = 0.059
wR(F²) = 0.163
S = 1.05
5747 reflections
763 parameters
15 restraints
H-atom parameters constrained
_max = 0.47 e Å^-3
_min = -0.26 e Å^-3

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2009).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5296 ).

Acknowledgements

Funding was provided by the NSERC of Canada in the form of a Doctoral Scholarship for TLL, and by an Alberta Innovates Studentship to TLL.

References

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Bruker (2004). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
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Kee, J. W., Tan, Y. Y., Swennenhuis, B. H. G., Bengali, A. A. & Fan, W. Y. (2011). Organometallics, 30, 2154-2159.
Lohr, T. L., Piers, W. E. & Parvez, M. (2011). Acta Cryst. E67, o2281.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.
Yang, X. & Hall, M. B. (2010). J. Am. Chem. Soc. 132, 120-130.

organic compounds