Crystallography Open Database

Information card for entry 7055836

Preview

Coordinates	7055836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 N3 O2
Calculated formula	C10 H9 N3 O2
SMILES	N(/N=C/c1c(O)cccc1)C(=O)CC#N
Title of publication	The CN⋯C‒X σ-hole interaction acts as a conformational lock
Authors of publication	Zhang, Zhenfeng; Wang, Li; Xuan, Xiaopeng
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	1
Pages of publication	42
a	4.5944 ± 0.0003 Å
b	9.3525 ± 0.0004 Å
c	22.972 ± 0.003 Å
α	90°
β	94.883 ± 0.002°
γ	90°
Cell volume	983.5 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0937
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
191719 (current)	2017-02-04	cif/ Updating files of 7055835, 7055836 Original log message: Adding full bibliography for 7055835--7055836.cif.	7055836.cif
187613	2016-10-27	cif/ Adding structures of 7055835, 7055836 via cif-deposit CGI script.	7055836.cif