Crystallography Open Database

Information card for entry 8104937

Preview

Coordinates	8104937.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	fac-Tricarbonyl-(nitrato)-bis(pyridine-N)-rhenium
Formula	C13 H10 N3 O6 Re
Calculated formula	C13 H10 N3 O6 Re
SMILES	[Re](ON(=O)=O)([n]1ccccc1)([n]1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Crystal structure of fac-tricarbonyl-(nitrato-k1 O)-bis(pyridine-κN)-rhenium, C13H10O6N3Re
Authors of publication	Jacobs, Francois J. F.; Brink, Alice
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	253 - 255
a	7.9325 ± 0.0009 Å
b	13.8112 ± 0.0016 Å
c	13.4577 ± 0.0015 Å
α	90°
β	92.637 ± 0.004°
γ	90°
Cell volume	1472.8 ± 0.3 Å³
Cell temperature	101 K
Ambient diffraction temperature	101 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	0.0291
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
274100 (current)	2022-03-30	cif/ Adding structures of 8104937 via cif-deposit CGI script.	8104937.cif