Crystallography Open Database

Information card for entry 2241621

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Structure parameters

Chemical name	<i>fac</i>-Aquatricarbonyl[(<i>S</i>)-valinato-\ κ^2^<i>N</i>,<i>O</i>]rhenium(I)
Formula	C8 H12 N O6 Re
Calculated formula	C8 H12 N O6 Re
SMILES	[Re]1(OC(=O)[C@@H]([NH2]1)C(C)C)([OH2])(C#[O])(C#[O])C#[O]
Title of publication	Crystal structure of <i>fac</i>-aquatricarbonyl[(<i>S</i>)-valinato-κ^2^<i>N</i>,<i>O</i>]rhenium(I)
Authors of publication	Piletska, Kseniia O.; Domasevitch, Kostiantyn V.; Shtemenko, Alexander V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	590 - 592
a	7.1229 ± 0.0005 Å
b	7.2913 ± 0.0007 Å
c	22.6098 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1174.24 ± 0.17 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0464
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181917 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16.	2241621.cif 2241621.hkl
180663	2016-04-01	cif/ hkl/ Adding structures of 2241621 via cif-deposit CGI script.	2241621.cif 2241621.hkl