Crystallography Open Database

Information card for entry 4114146

Preview

Coordinates	4114146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H68 B Fe N P3
Calculated formula	C37 H68 B Fe N P3
SMILES	[Fe]12([P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)=NC12CC3CC(C2)CC(C1)C3
Title of publication	Dinitrogen Chemistry from Trigonally Coordinated Iron and Cobalt Platforms
Authors of publication	Theodore A. Betley; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10782 - 10783
a	12.5232 ± 0.0009 Å
b	16.2311 ± 0.0011 Å
c	18.8942 ± 0.0013 Å
α	90°
β	101.948 ± 0.001°
γ	90°
Cell volume	3757.3 ± 0.5 Å³
Cell temperature	96 ± 2 K
Ambient diffraction temperature	96 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.805
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
178912 (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 4/11/41.	4114146.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114146.cif
67428	2012-09-25	cif/ Adding structures of 4114146 via cif-deposit CGI script.	4114146.cif