Crystallography Open Database

Information card for entry 1552783

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Structure parameters

Formula	C54 H54 O6
Calculated formula	C54 H54 O6
SMILES	O(c1ccc(c2c(c(c(c(c2c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(O[C@@H](CC)C)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)[C@@H](CC)C
Title of publication	Solvent and Temperature Effects on Dynamics and Chiroptical Properties of Propeller Chirality and Toroidal Interaction of Hexaarylbenzenes.
Authors of publication	Kosaka, Tomoyo; Iwai, Satono; Inoue, Yoshihisa; Moriuchi, Toshiyuki; Mori, Tadashi
Journal of publication	The journal of physical chemistry. A
Year of publication	2018
Journal volume	122
Journal issue	37
Pages of publication	7455 - 7463
a	11.5859 ± 0.0003 Å
b	20.1144 ± 0.0004 Å
c	18.9328 ± 0.0004 Å
α	90°
β	95.818 ± 0.001°
γ	90°
Cell volume	4389.44 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552783.cif
227415	2019-11-11	cif/ Adding structures of 1552783 via cif-deposit CGI script.	1552783.cif