Crystallography Open Database

Information card for entry 7230174

Preview

Coordinates	7230174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 Cu3 N6 O9 S2
Calculated formula	C44 H49.9998 Cu3 N6 O9 S2
Title of publication	Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4moiety: exploration of non-covalent C‒H⋯π(bimetallo ring) interactions
Authors of publication	Roy, Sourav; Drew, Michael G. B.; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	12
Pages of publication	1679
a	12.4225 ± 0.0007 Å
b	13.0816 ± 0.0009 Å
c	15.8045 ± 0.0009 Å
α	66.69 ± 0.006°
β	72.34 ± 0.005°
γ	84.193 ± 0.005°
Cell volume	2247 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
229157 (current)	2019-11-17	cif/ Updating files of 7230174 Original log message: Adding full bibliography for 7230174.cif.	7230174.cif
206465	2018-02-16	cif/ Adding structures of 7230174 via cif-deposit CGI script.	7230174.cif