Crystallography Open Database

Information card for entry 7246760

Preview

Coordinates	7246760.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	14.9441 ± 0.0005 Å
b	15.009 ± 0.0005 Å
c	24.0523 ± 0.0008 Å
α	93.926 ± 0.001°
β	104.887 ± 0.001°
γ	91.282 ± 0.001°
Cell volume	5197 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1027
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7246760.cif
283147	2023-05-05	cif/ Adding structures of 7246757, 7246758, 7246759, 7246760 via cif-deposit CGI script.	7246760.cif