Crystallography Open Database

Information card for entry 4131322

Preview

Coordinates	4131322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Fe N3 Nb P4
Calculated formula	C48 H60 Fe N3 Nb P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)N(C(C)C)[Nb]23[Fe]1([P](C)(C)C)([P](c1ccccc1)(c1ccccc1)N3C(C)C)[P](c1ccccc1)(c1ccccc1)N2C(C)C
Title of publication	Heterobimetallic Complexes Comprised of Nb and Fe: Isolation of a Coordinatively Unsaturated Nb<sup>III</sup>/Fe<sup>0</sup> Bimetallic Complex Featuring a Nb≡Fe Triple Bond.
Authors of publication	Culcu, Gursu; Iovan, Diana A.; Krogman, Jeremy P.; Wilding, Matthew J. T.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	28
Pages of publication	9627 - 9636
a	21.1756 ± 0.0007 Å
b	21.1756 ± 0.0007 Å
c	21.1756 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	9495.3 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for all reflections	0.0662
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.0091
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
241550 (current)	2019-11-25	cif/ Adding structures of 4131319, 4131320, 4131321, 4131322, 4131323, 4131324, 4131325 via cif-deposit CGI script.	4131322.cif