Crystallography Open Database

Information card for entry 1547796

Preview

Coordinates	1547796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 N O4 Re
Calculated formula	C6 H14 N O4 Re
SMILES	[Re](=O)(=O)(=O)[O-].[NH+]1(CCCCC1)C
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	13.0504 ± 0.0002 Å
b	12.1955 ± 0.0002 Å
c	12.2542 ± 0.0002 Å
α	90°
β	95.553 ± 0.002°
γ	90°
Cell volume	1941.18 ± 0.05 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0172
Residual factor for significantly intense reflections	0.0156
Weighted residual factors for significantly intense reflections	0.0337
Weighted residual factors for all reflections included in the refinement	0.0343
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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	1547796.cif
202333	2017-10-26	cif/ Adding structures of 1547792, 1547793, 1547794, 1547795, 1547796, 1547797, 1547798 via cif-deposit CGI script.	1547796.cif