Crystallography Open Database

Information card for entry 4125245

Preview

Coordinates	4125245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N4
Calculated formula	C13 H13 N5
SMILES	c1(c2ccc(cc2)N(C)C)nc2n(cccn2)n1
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	6.3116 ± 0.0003 Å
b	19.0781 ± 0.0012 Å
c	9.8328 ± 0.0006 Å
α	90°
β	99.199 ± 0.005°
γ	90°
Cell volume	1168.77 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
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	0.0685
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4125245.cif
186696	2016-09-22	cif/ Adding structures of 4125245 via cif-deposit CGI script.	4125245.cif