Crystallography Open Database

Information card for entry 7217750

Preview

Coordinates	7217750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N2 O3 Re S
Calculated formula	C22 H16 Cl N2 O3 Re S
SMILES	C(#[O])[Re]1(C#[O])(C#[O])([N](c2ccccc2[S]1Cc1ccccc1)=Nc1ccccc1)Cl
Title of publication	Mononuclear rhenium(I) complexes incorporating 2-(Arylazo)phenyl benzyl thioethers: synthesis, structure, spectral, DFT and TDDFT study
Authors of publication	Mondal, Pallab; Sarkar, Rupa; Hens, Amar; Rajak, Kajal Krishna
Journal of publication	RSC Advances
Year of publication	2014
a	11.213 ± 0.002 Å
b	12.434 ± 0.003 Å
c	16.01 ± 0.003 Å
α	90°
β	104.25 ± 0.03°
γ	90°
Cell volume	2163.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217750.cif
121943	2014-08-14	cif/ Adding structures of 7217750, 7217751 via cif-deposit CGI script.	7217750.cif