Crystallography Open Database

Information card for entry 1554888

Preview

Coordinates	1554888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 N O Se
Calculated formula	C10 H9 N O Se
SMILES	[Se](C#N)CC(=O)c1cccc(c1)C
Title of publication	Selenocyanobenziodoxolone: a practical electrophilic selenocyanation reagent and its application for solid-state synthesis of α-carbonyl selenocyanates
Authors of publication	Xiao, Jun-An; Li, Yu-Chun; Cheng, Xiu-Liang; Chen, Wen-Qiang; Cui, Jian-Guo; Huang, Yan-Min; Huang, Jun; Xiao, Qi; Su, Wei; Yang, Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	12
Pages of publication	1967
a	5.4632 ± 0.0004 Å
b	16.8139 ± 0.0011 Å
c	10.7302 ± 0.0007 Å
α	90°
β	98.574 ± 0.002°
γ	90°
Cell volume	974.64 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0768
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1554888.cif
238181	2019-11-24	cif/ Adding structures of 1554888, 1554889 via cif-deposit CGI script.	1554888.cif