Crystallography Open Database

Information card for entry 7700638

Preview

Coordinates	7700638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Cu N2 O S
Calculated formula	C7 H5 Cu N2 O S
Title of publication	Three-in-one is really better: exploring the sensing and adsorption properties in a newly designed metal-organic system incorporating a copper(ii) ion.
Authors of publication	Khan, M. Shahnawaz; Khalid, Mohd; Ahmad, M. Shahwaz; Shahid, M.; Ahmad, Musheer
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	34
Pages of publication	12918 - 12932
a	8.0643 ± 0.0007 Å
b	12.4688 ± 0.001 Å
c	8.4994 ± 0.0007 Å
α	90°
β	110.017 ± 0.003°
γ	90°
Cell volume	803.01 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0509
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.0737
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
224518 (current)	2019-11-08	cif/ Updating files of 7700638 Original log message: Adding full bibliography for 7700638.cif.	7700638.cif
217253	2019-07-25	cif/ Adding structures of 7700638 via cif-deposit CGI script.	7700638.cif