Crystallography Open Database

Information card for entry 4131830

Preview

Coordinates	4131830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H75.66 Nd O3.33
Calculated formula	C63 H75.66 Nd O3.33
Title of publication	Electrocatalytic H<sub>2</sub>O Reduction with f-Elements: Mechanistic Insight and Overpotential Tuning in a Series of Lanthanide Complexes.
Authors of publication	Halter, Dominik P.; Palumbo, Chad T.; Ziller, Joseph W.; Gembicky, Milan; Rheingold, Arnold L.; Evans, William J.; Meyer, Karsten
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	7
Pages of publication	2587 - 2594
a	11.4694 ± 0.0006 Å
b	36.8012 ± 0.0018 Å
c	11.974 ± 0.0006 Å
α	90°
β	106.846 ± 0.002°
γ	90°
Cell volume	4837.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0525
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.35
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241965 (current)	2019-11-25	cif/ Adding structures of 4131830 via cif-deposit CGI script.	4131830.cif