Crystallography Open Database

Information card for entry 1569297

Preview

Coordinates	1569297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H80 Cl6 F6 N7 O Sb
Calculated formula	C72.001 H80.001 Cl6.003 F6 N7 O Sb
Title of publication	Substituent effects on paratropicity and diatropicity in π-extended hexapyrrolohexaazacoronene
Authors of publication	Takase, Masayoshi; Takata, Toranosuke; Oki, Kosuke; Mori, Shigeki; Uno, Hidemitsu
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	25
Pages of publication	7036 - 7043
a	15.9748 ± 0.0007 Å
b	12.9194 ± 0.0004 Å
c	34.5124 ± 0.001 Å
α	90°
β	101.007 ± 0.004°
γ	90°
Cell volume	6991.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2501
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.2699
Weighted residual factors for all reflections included in the refinement	0.3281
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284562 (current)	2023-06-29	cif/ Adding structures of 1569294, 1569295, 1569296, 1569297 via cif-deposit CGI script.	1569297.cif