Crystallography Open Database

Information card for entry 1545679

Preview

Coordinates	1545679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N3 O4 Re
Calculated formula	C16 H13 Cl N3 O4 Re
SMILES	[Re]1(Cl)([n]2c(c3[n]1ccc(c3)CNC(=O)C)cccc2)(C#[O])(C#[O])C#[O]
Title of publication	Bio-inspired CO2 reduction by a rhenium tricarbonyl bipyridine-based catalyst appended to amino acids and peptidic platforms: incorporating proton relays and hydrogen-bonding functional groups
Authors of publication	Chabolla, S. A.; Machan, C. W.; Yin, J.; Dellamary, E. A.; Sahu, S.; Gianneschi, N. C.; Gilson, M. K.; Tezcan, F. A.; Kubiak, C. P.
Journal of publication	Faraday Discuss.
Year of publication	2017
a	11.1768 ± 0.0008 Å
b	17.5414 ± 0.0015 Å
c	9.0952 ± 0.0007 Å
α	90°
β	92.607 ± 0.004°
γ	90°
Cell volume	1781.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.1196
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
194916 (current)	2017-04-05	cif/ Adding structures of 1545679 via cif-deposit CGI script.	1545679.cif