Crystallography Open Database

Information card for entry 4131323

Preview

Coordinates	4131323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 N4 Nb P3
Calculated formula	C48 H58 N4 Nb P3
SMILES	[Nb](N(C(C)C)P(c1ccccc1)c1ccccc1)(N(C(C)C)P(c1ccccc1)c1ccccc1)(N(C(C)C)P(c1ccccc1)c1ccccc1)=NC(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	11.4934 ± 0.001 Å
b	11.9662 ± 0.0011 Å
c	18.4394 ± 0.0017 Å
α	89.741 ± 0.005°
β	86.923 ± 0.004°
γ	62.315 ± 0.004°
Cell volume	2241.8 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for all reflections	0.0709
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	0.9798
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.	4131323.cif