Crystallography Open Database

Information card for entry 7126352

Preview

Coordinates	7126352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H65 N O2
Calculated formula	C48 H64.609 N O2
Title of publication	Understanding the nature of quinoidal and zwitterionic states in carbazole-based diradicals.
Authors of publication	Xue, Guodong; Hu, Xiaoguang; Chen, Hanjiao; Ge, Lingbing; Wang, Wenxiang; Xiong, Jingyuan; Miao, Fang; Zheng, Yonghao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	38
Pages of publication	5143 - 5146
a	12.1364 ± 0.0003 Å
b	17.5731 ± 0.0004 Å
c	22.0778 ± 0.0004 Å
α	90°
β	92.7639 ± 0.0017°
γ	90°
Cell volume	4703.15 ± 0.18 Å³
Cell temperature	293.32 ± 0.18 K
Ambient diffraction temperature	293.32 ± 0.18 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
252722 (current)	2020-06-05	cif/ Updating files of 7126352 Original log message: Adding full bibliography for 7126352.cif.	7126352.cif
250471	2020-04-08	cif/ Adding structures of 7126352 via cif-deposit CGI script.	7126352.cif