Crystallography Open Database

Information card for entry 4025166

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Structure parameters

Common name	1-(2,6-Dimethylphenyl)-2,3,4,5,6-pentaphenylbenzene
Formula	C44 H34
Calculated formula	C44 H34
SMILES	c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cccc1C)C
Title of publication	Tampering with Molecular Cohesion in Crystals of Hexaphenylbenzenes
Authors of publication	Eric Gagnon; Shira D. Halperin; Valérie Métivaud; Kenneth E. Maly; James D. Wuest
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	399 - 406
a	12.3809 ± 0.0004 Å
b	11.7357 ± 0.0003 Å
c	21.3061 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3095.74 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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