Crystallography Open Database

Information card for entry 7246757

Preview

Coordinates	7246757.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	decaphenylbiphenyl
Formula	C72 H50
Calculated formula	C72 H50
SMILES	c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?
Authors of publication	R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	19
Pages of publication	13359 - 13375
a	15.3557 ± 0.0007 Å
b	24.0251 ± 0.001 Å
c	27.6817 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10212.4 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284339 (current)	2023-06-05	cif/ Updating files of 7246757, 7246758, 7246759, 7246760 Original log message: Adding full bibliography for 7246757--7246760.cif.	7246757.cif
283147	2023-05-05	cif/ Adding structures of 7246757, 7246758, 7246759, 7246760 via cif-deposit CGI script.	7246757.cif