Crystallography Open Database

Information card for entry 7008296

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Structure parameters

Formula	C12 H21 N2 O3 Re
Calculated formula	C12 H21 N2 O3 Re
SMILES	[Re]1(=O)(=O)(=O)[n]2n1c(c(c2C(C)(C)C)C)C(C)(C)C
Title of publication	Rhenium oxo compounds containing eta2-pyrazolate ligands.
Authors of publication	Mosch-Zanetti, Nadia C; Sachse, Anna; Pfoh, Roland; Vidovic, Denis; Magull, Jorg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	12
Pages of publication	2124 - 2129
a	11.2384 ± 0.0004 Å
b	9.0653 ± 0.0004 Å
c	14.5734 ± 0.0006 Å
α	90°
β	97.253 ± 0.003°
γ	90°
Cell volume	1472.85 ± 0.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.0168
Residual factor for significantly intense reflections	0.016
Weighted residual factors for significantly intense reflections	0.0388
Weighted residual factors for all reflections included in the refinement	0.0393
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7008296.cif
179786	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/82.	7008296.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008296.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008296.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008296.cif