Crystallography Open Database

Information card for entry 4087614

Preview

Coordinates	4087614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl N2 O3 Re
Calculated formula	C16 H18 Cl N2 O3 Re
SMILES	[Re]1(Cl)([n]2ccccc2C(=[N]1C1CCCCC1)C)(C#[O])(C#[O])C#[O]
Title of publication	Reductive Disproportionation of Carbon Dioxide by an Alkyl-Functionalized Pyridine Monoimine Re(I) fac-Tricarbonyl Electrocatalyst
Authors of publication	Machan, Charles W.; Chabolla, Steven A.; Kubiak, Clifford P.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4678
a	11.0949 ± 0.0008 Å
b	8.8224 ± 0.0006 Å
c	17.5025 ± 0.0012 Å
α	90°
β	102.154 ± 0.004°
γ	90°
Cell volume	1674.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0169
Residual factor for significantly intense reflections	0.0154
Weighted residual factors for significantly intense reflections	0.0356
Weighted residual factors for all reflections included in the refinement	0.0362
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
236879 (current)	2019-11-24	cif/ Adding structures of 4087614 via cif-deposit CGI script.	4087614.cif