Crystallography Open Database

Information card for entry 4085834

Preview

Coordinates	4085834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N O3 Re
Calculated formula	C9 H12 N O3 Re
SMILES	[Re](=O)(=O)(=O)([NH]1CCc2ccccc12)C
Title of publication	Oxo-Rhenium-Catalyzed Deoxydehydration of Polyols with Hydroaromatic Reductants
Authors of publication	Boucher-Jacobs, Camille; Nicholas, Kenneth M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	1985
a	5.6756 ± 0.0007 Å
b	17.576 ± 0.002 Å
c	9.7832 ± 0.0012 Å
α	90°
β	92.0789 ± 0.0019°
γ	90°
Cell volume	975.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0171
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4085834.cif
140186	2015-07-05	cif/ Updating files of 4085834 Original log message: Adding full bibliography for 4085834.cif.	4085834.cif
136843	2015-05-18	cif/ Adding structures of 4085834 via cif-deposit CGI script.	4085834.cif