Crystallography Open Database

Information card for entry 1569181

Preview

Coordinates	1569181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 O4
Calculated formula	C84 H80 O4
Title of publication	From closed-shell edge-extended kekulenes to open-shell carbonylated cycloarene diradicaloid.
Authors of publication	Chang, Dongdong; Zhu, Jiangyu; Sun, Yutao; Chi, Kai; Qiao, Yanjun; Wang, Teng; Zhao, Yan; Liu, Yunqi; Lu, Xuefeng
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	22
Pages of publication	6087 - 6094
a	8.553 ± 0.002 Å
b	11.731 ± 0.003 Å
c	15.988 ± 0.006 Å
α	94.57 ± 0.02°
β	104.856 ± 0.01°
γ	96.38 ± 0.013°
Cell volume	1531.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
284894 (current)	2023-07-05	cif/ Updating files of 1569181, 1569182, 1569183, 1569184 Original log message: Adding full bibliography for 1569181--1569184.cif.	1569181.cif
283788	2023-05-16	cif/ Adding structures of 1569181, 1569182, 1569183, 1569184 via cif-deposit CGI script.	1569181.cif