Crystallography Open Database

Information card for entry 4335157

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Structure parameters

Formula	C4 H12 N O4 Re
Calculated formula	C4 H12 N O4 Re
Title of publication	Synthesis and Lewis Acid Properties of (ReO3F)∞ and the X-ray Crystal Structures of (HF)2ReO3F.HF and [N(CH3)4]2-[{ReO3(μ-F)}3(μ3-O)].CH3CN
Authors of publication	Maria V. Ivanova; Tobias Köchner; Hélène P. A. Mercier; Gary J. Schrobilgen
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6806 - 6819
a	5.7206 ± 0.0002 Å
b	12.474 ± 0.0003 Å
c	13.1586 ± 0.0004 Å
α	90°
β	115.773 ± 0.001°
γ	90°
Cell volume	845.58 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335157.cif
179454	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 4/33/51.	4335157.cif
101064	2014-02-10	cif/ Adding structures of 4335157 via cif-deposit CGI script.	4335157.cif