Crystallography Open Database

Information card for entry 1549341

Preview

Coordinates	1549341.cif
Structure factors	1549341.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate
Formula	C56 H50 N2
Calculated formula	C56 H50 N2
SMILES	C1(=C2C(=C(C1)c1ccccc1)[C@H]1C(=C[C@@]([C@H]2c2cc(cc(c2)C)C)(/C1=C/c1cc(cc(c1)C)C)c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N.C1(=C2C(=C(C1)c1ccccc1)[C@@H]1C(=C[C@]([C@@H]2c2cc(cc(c2)C)C)(/C1=C/c1cc(cc(c1)C)C)c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N
Title of publication	9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate
Authors of publication	Adas, Sonya K.; Peloquin, Andrew J.; Iacono, Scott T.; Balaich, Gary J.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	4
Pages of publication	x180553
a	10.4026 ± 0.0003 Å
b	13.6115 ± 0.0004 Å
c	16.5769 ± 0.0006 Å
α	105.502 ± 0.002°
β	105.796 ± 0.002°
γ	94.038 ± 0.002°
Cell volume	2150.3 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
207572 (current)	2018-04-30	cif/ hkl/ Adding structures of 1549341 via cif-deposit CGI script.	1549341.cif 1549341.hkl