Crystallography Open Database

Information card for entry 1554234

Preview

Coordinates	1554234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H2 N2 O0
Calculated formula	C3 H2 N2
SMILES	N#CCC#N
Title of publication	Unexpected room-temperature phosphorescence from a non-aromatic, low molecular weight, pure organic molecule through the intermolecular hydrogen bond
Authors of publication	Fang, Manman; Yang, Jie; Xiang, Xueqin; Xie, Yujun; Dong, Yongqiang; Peng, Qian; Li, Qianqian; Li, Zhen
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	11
Pages of publication	2124
a	6.094 ± 0.005 Å
b	7.56 ± 0.006 Å
c	9.327 ± 0.006 Å
α	90°
β	124.18 ± 0.04°
γ	90°
Cell volume	355.5 ± 0.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
237044 (current)	2019-11-24	cif/ Adding structures of 1554233, 1554234, 1554235 via cif-deposit CGI script.	1554234.cif