Crystallography Open Database

Information card for entry 4334370

Preview

Coordinates	4334370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H65 B Cl Fe N O1.5 P4
Calculated formula	C41 H61 B Cl Fe N O P4
SMILES	[Fe]12(Cl)([P](CC)(CC)CN(C)C[P]1(CC)CC)([P](C)(C)C[P]2(C)C)C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendent Amine
Authors of publication	Zachariah M. Heiden; Shentan Chen; Michael T. Mock; William G. Dougherty; W. Scott Kassel; Roger Rousseau; R. Morris Bullock
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4026 - 4039
a	19.253 ± 0.003 Å
b	9.9426 ± 0.0016 Å
c	23.458 ± 0.004 Å
α	90°
β	99.044 ± 0.005°
γ	90°
Cell volume	4434.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0739
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334370.cif
100188	2014-02-04	cif/ Adding structures of 4334370 via cif-deposit CGI script.	4334370.cif