Crystallography Open Database

Information card for entry 8000227

Preview

Structure parameters

Formula	C66 H78 O6
Calculated formula	C66 H78 O6
SMILES	O(c1ccc(c2c(c(c(c(c2c2ccc(O[C@H](C)CC)cc2)c2ccc(O[C@H](C)CC)cc2)c2ccc(O[C@H](C)CC)cc2)c2ccc(O[C@H](C)CC)cc2)c2ccc(O[C@H](C)CC)cc2)cc1)[C@H](C)CC
Title of publication	Toroidal Interaction and Propeller Chirality of Hexaarylbenzenes. Dynamic Domino Inversion Revealed by Combined Experimental and Theoretical Circular Dichroism Studies.
Authors of publication	Kosaka, Tomoyo; Inoue, Yoshihisa; Mori, Tadashi
Journal of publication	The journal of physical chemistry letters
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	783 - 788
a	10.73807 ± 0.00019 Å
b	18.8417 ± 0.0003 Å
c	27.9758 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5660.16 ± 0.17 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000227.cif
177426	2016-03-04	cif/ Updating files of 8000227, 8000228 Original log message: Adding full bibliography for 8000227--8000228.cif.	8000227.cif
176666	2016-02-18	cif/ Adding structures of 8000227 via cif-deposit CGI script.	8000227.cif