Crystallography Open Database

Information card for entry 1567634

Preview

Coordinates	1567634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H48 Cl6 N2 O8 S2
Calculated formula	C79 H47 Cl3 N2 O8 S2
Title of publication	Size-dependent properties and unusual reactivity of novel nonplanar heterocycloarenes
Authors of publication	Zhu, Jiangyu; Li, Wenhao; Zhang, Ning; An, Dongyue; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	37
Pages of publication	11174 - 11182
a	12.745 ± 0.004 Å
b	14.782 ± 0.004 Å
c	19.522 ± 0.004 Å
α	82.434 ± 0.012°
β	83.954 ± 0.019°
γ	80.211 ± 0.017°
Cell volume	3579.8 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1836
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
278414 (current)	2022-10-07	cif/ Updating files of 1567633, 1567634 Original log message: Adding full bibliography for 1567633--1567634.cif.	1567634.cif
277813	2022-09-14	cif/ Adding structures of 1567633, 1567634 via cif-deposit CGI script.	1567634.cif