Crystallography Open Database

Information card for entry 4117767

Preview

Coordinates	4117767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H37 Cl Fe N2 P2
Calculated formula	C35 H37 Cl Fe N2 P2
SMILES	[Fe]12345([P]6(c7ccccc7)CN(C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)Cc1ccccc1)(Cl)[cH]1[cH]2[cH]4[cH]3[cH]51
Title of publication	Synthesis, Characterization, and Reactivity of Fe Complexes Containing Cyclic Diazadiphosphine Ligands: The Role of the Pendant Base in Heterolytic Cleavage of H2
Authors of publication	Tianbiao Liu; Shentan Chen; Molly J. O'Hagan; Mary Rakowski DuBois; R. Morris Bullock; Daniel L. DuBois
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6257 - 6272
a	10.8034 ± 0.0017 Å
b	15.318 ± 0.003 Å
c	20.369 ± 0.003 Å
α	109.293 ± 0.002°
β	102.347 ± 0.002°
γ	93.685 ± 0.002°
Cell volume	3074.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178948 (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 4/11/77.	4117767.cif
91856	2013-12-15	smi/4 Adding SMILES for a large bunch of metalocene compounds.	4117767.cif
74892	2013-03-05	cif/ Adding structures of 4117767 via cif-deposit CGI script.	4117767.cif