Crystallography Open Database

Information card for entry 1567633

Preview

Coordinates	1567633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H85 N3 O4 S2
Calculated formula	C94 H82 N2 O4 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	20.891 ± 0.005 Å
b	8.271 ± 0.003 Å
c	44.433 ± 0.012 Å
α	90°
β	102.813 ± 0.01°
γ	90°
Cell volume	7486 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.1718
Residual factor for significantly intense reflections	0.1193
Weighted residual factors for significantly intense reflections	0.3121
Weighted residual factors for all reflections included in the refinement	0.3619
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1567633.cif
277813	2022-09-14	cif/ Adding structures of 1567633, 1567634 via cif-deposit CGI script.	1567633.cif