Crystallography Open Database

Information card for entry 1518781

Preview

Coordinates	1518781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H59 B F29 Fe N3 P2
Calculated formula	C63 H59 B F29 Fe N3 P2
Title of publication	Increasing the rate of hydrogen oxidation without increasing the overpotential: a bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay
Authors of publication	Darmon, Jonathan M.; Kumar, Neeraj; Hulley, Elliott B.; Weiss, Charles J.; Raugei, Simone; Bullock, R. Morris; Helm, Monte L.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	2737
a	12.7767 ± 0.0005 Å
b	13.894 ± 0.0005 Å
c	38.0545 ± 0.0013 Å
α	90.4567 ± 0.0018°
β	92.9881 ± 0.0018°
γ	96.475 ± 0.002°
Cell volume	6702.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518781.cif
138493	2015-06-07	cif/ Updating files of 1518781 Original log message: Adding full bibliography for 1518781.cif.	1518781.cif
133470	2015-03-06	cif/ Adding structures of 1518781 via cif-deposit CGI script.	1518781.cif