Crystallography Open Database

Information card for entry 4025167

Preview

Structure parameters

Common name	1-(2,6-Diethylphenyl)-2,3,4,5,6-pentaphenylbenzene
Formula	C46 H38
Calculated formula	C46 H38
SMILES	c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cccc1CC)CC
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	12.3918 ± 0.0002 Å
b	11.7268 ± 0.0002 Å
c	23.2394 ± 0.0005 Å
α	90°
β	98.217 ± 0.001°
γ	90°
Cell volume	3342.39 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025167.html