Crystallography Open Database

Information card for entry 4517274

Preview

Coordinates	4517274.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CrtbudhbpyClH2O
Formula	C40 H51 Cl Cr N3 O3
Calculated formula	C40 H51 Cl Cr N3 O3
SMILES	[Cr]123(Cl)(Oc4c(cc(cc4c4[n]2c(ccc4)c2[n]3c(ccc2)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[OH2].N#CC
Title of publication	Highly Efficient Electrocatalytic Reduction of CO2 to CO by a Molecular Chromium Complex
Authors of publication	Hooe, Shelby L.; Dressel, Julia M.; Dickie, Diane A.; Machan, Charles W.
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	1146
a	6.7438 ± 0.0015 Å
b	15.597 ± 0.003 Å
c	19.696 ± 0.004 Å
α	68.339 ± 0.006°
β	81.912 ± 0.006°
γ	81.492 ± 0.006°
Cell volume	1895.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
246262 (current)	2019-12-28	cif/ Adding structures of 4517274 via cif-deposit CGI script.	4517274.cif