Crystallography Open Database

Information card for entry 4300250

Preview

Coordinates	4300250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 N2 O Re S3
Calculated formula	C13 H21 N2 O Re S3
SMILES	[Re]1(SCc2ccccc2S1)([S]=C(NCC)NCC)(=O)C
Title of publication	Kinetics and Mechanism of the Monomerization of a Re(V) Dithiolato Dimer with Monodentate Ligands. Electronic and Steric Effects
Authors of publication	Gábor Lente; Ilia A. Guzei; James H. Espenson
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1311 - 1319
a	26.5431 ± 0.0013 Å
b	9.465 ± 0.0005 Å
c	15.6416 ± 0.0007 Å
α	90°
β	117.385 ± 0.001°
γ	90°
Cell volume	3489.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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