Crystallography Open Database

Information card for entry 7232216

Preview

Coordinates	7232216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N4 O Se
Calculated formula	C21 H18 N4 O Se
Title of publication	New insights into chalcogen bonding provided by co-crystal structures of benzisoselenazolinone derivatives and nitrogen bases
Authors of publication	Fellowes, Thomas; White, Jonathan M.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	10
Pages of publication	1539
a	8.8093 ± 0.0002 Å
b	10.7445 ± 0.0002 Å
c	10.9812 ± 0.0002 Å
α	111.687 ± 0.002°
β	109.283 ± 0.002°
γ	96.631 ± 0.002°
Cell volume	877.57 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
223484 (current)	2019-11-07	cif/ Updating files of 7232209, 7232210, 7232211, 7232212, 7232213, 7232214, 7232215, 7232216, 7232217 Original log message: Adding full bibliography for 7232209--7232217.cif.	7232216.cif
213268	2019-01-24	cif/ Adding structures of 7232209, 7232210, 7232211, 7232212, 7232213, 7232214, 7232215, 7232216, 7232217 via cif-deposit CGI script.	7232216.cif