Crystallography Open Database

Information card for entry 4332677

Preview

Coordinates	4332677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H50 B Fe N P3
Calculated formula	C49 H50 B Fe N P3
SMILES	[Fe]12(=NC(C)(C)C)[P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Vibrational Spectroscopy and Analysis of Pseudo-tetrahedral Complexes with Metal Imido Bonds
Authors of publication	Mehn, Mark P.; Brown, Steven D.; Jenkins, David M.; Peters, Jonas C.; Que, Lawrence
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	18
Pages of publication	7417 - 7427
a	14.7124 ± 0.0013 Å
b	19.0114 ± 0.0017 Å
c	15.0887 ± 0.0013 Å
α	90°
β	96.9378 ± 0.0017°
γ	90°
Cell volume	4189.5 ± 0.6 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 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	0.0651
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.614
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
179429 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/26.	4332677.cif
98472	2014-01-30	cif/ Adding structures of 4332676, 4332677 via cif-deposit CGI script.	4332677.cif