Crystallography Open Database

Information card for entry 2241996

2241995 << 2241996 >> 2241997

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Structure parameters

Chemical name	7,15-Bis(4-<i>tert</i>-butylphenyl)-1,9-dimethylheptazethrene
Formula	C50 H44
Calculated formula	C50 H44
SMILES	c1(ccc2cccc3c(c4ccc(C(C)(C)C)cc4)c4cc5c(c(c6ccc(C(C)(C)C)cc6)c6cccc7ccc(C)c5c67)cc4c1c23)C
Title of publication	Crystal structure of 7,15-bis(4-<i>tert</i>-butylphenyl)-1,9-dimethylheptazethrene
Authors of publication	Kamata, Sho; Sato, Sota; Wu, Jishan; Isobe, Hiroyuki
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	99 - 102
a	8.7644 ± 0.0002 Å
b	9.2002 ± 0.0003 Å
c	13.1212 ± 0.0003 Å
α	105.874 ± 0.002°
β	95.08 ± 0.002°
γ	115.249 ± 0.003°
Cell volume	894.47 ± 0.05 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
189992 (current)	2017-01-07	cif/ hkl/ Adding structures of 2241996 via cif-deposit CGI script.	2241996.cif 2241996.hkl