Crystallography Open Database

Information card for entry 1547798

Preview

Coordinates	1547798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 Cl N O4 Re
Calculated formula	C5 H5 Cl N O4 Re
SMILES	[Re](=O)(=O)(=O)[O-].Clc1[nH+]cccc1
Title of publication	Deoxydehydration of vicinal diols and polyols catalyzed by pyridinium perrhenate salts
Authors of publication	Morris, Danny S.; van Rees, Karlotta; Curcio, Massimiliano; Cokoja, Mirza; Kühn, Fritz E.; Duarte, Fernanda; Love, Jason B.
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	5.2446 ± 0.0001 Å
b	12.7123 ± 0.0002 Å
c	12.802 ± 0.0002 Å
α	90°
β	95.597 ± 0.001°
γ	90°
Cell volume	849.45 ± 0.02 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.0477
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1547798.cif
202333	2017-10-26	cif/ Adding structures of 1547792, 1547793, 1547794, 1547795, 1547796, 1547797, 1547798 via cif-deposit CGI script.	1547798.cif