Crystallography Open Database

Information card for entry 4125237

Preview

Coordinates	4125237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20.03 N6
Calculated formula	C23 H20.036 N6
Title of publication	Molecular Engineering of Mechanochromic Materials by Programmed C-H Arylation: Making a Counterpoint in the Chromism Trend.
Authors of publication	Wu, Jie; Cheng, Yangyang; Lan, Jingbo; Wu, Di; Qian, Shengyou; Yan, Lipeng; He, Zhen; Li, Xiaoyu; Wang, Kai; Zou, Bo; You, Jingsong
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12803 - 12812
a	33.375 ± 0.003 Å
b	8.0465 ± 0.0005 Å
c	32.417 ± 0.004 Å
α	90°
β	115.826 ± 0.013°
γ	90°
Cell volume	7836.1 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
187893 (current)	2016-11-06	cif/ Updating files of 4125235, 4125236, 4125237, 4125238, 4125239, 4125240, 4125241, 4125242, 4125243, 4125244, 4125245 Original log message: Adding full bibliography for 4125235--4125245.cif.	4125237.cif
186688	2016-09-22	cif/ Adding structures of 4125237 via cif-deposit CGI script.	4125237.cif