Crystallography Open Database

Information card for entry 4119035

4119034 << 4119035 >> 4119036

Preview

Coordinates	4119035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 B F5 Fe P4
Calculated formula	C54 H42 B F5 Fe P4
Title of publication	Well-Defined Iron Catalyst for Improved Hydrogenation of Carbon Dioxide and Bicarbonate
Authors of publication	Carolin Ziebart; Christopher Federsel; Pazhamalai Anbarasan; Ralf Jackstell; Wolfgang Baumann; Anke Spannenberg; Matthias Beller
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20701 - 20704
a	17.0906 ± 0.0003 Å
b	22.3234 ± 0.0004 Å
c	26.9891 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	10296.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
178961 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/90.	4119035.cif
76609	2013-03-20	cif/ Adding structures of 4119035 via cif-deposit CGI script.	4119035.cif