Crystallography Open Database

Information card for entry 4337745

Preview

Coordinates	4337745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H36 Cl3 N2 O9 Re3 S2
Calculated formula	C57 H36 Cl3 N2 O9 Re3 S2
SMILES	[Re]12([n]3c4=C(c5[s]2c(C(=c2nc(C(=c6[s]1c(cc6)=C(c3cc4)c1ccc(C)cc1)c1ccc(C)cc1)cc2)c1ccc(C)cc1)cc5)c1ccc(C)cc1)(C#[O])(C#[O])C#[O].[Re]12([Cl][Re]([Cl]1)([Cl]2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and Crystal Structure of the Rhenium(I) Tricarbonyl Complex of 5,10,15,20-Tetra-p-tolyl-21,23-dithiaporphyrin.
Authors of publication	Kaur, Tejinder; Ghosh, Avijit; Rajakannu, Palanisamy; Ravikanth, Mangalampalli
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	5
Pages of publication	2355 - 2357
a	14.755 ± 0.005 Å
b	14.82 ± 0.004 Å
c	15.716 ± 0.003 Å
α	61.31 ± 0.02°
β	64 ± 0.02°
γ	80.77 ± 0.03°
Cell volume	2704.1 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2355
Weighted residual factors for all reflections included in the refinement	0.2392
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179480 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/77.	4337745.cif
107715	2014-03-22	cif/ Adding structures of 4337745 via cif-deposit CGI script.	4337745.cif