Crystallography Open Database

Information card for entry 4131319

Preview

Coordinates	4131319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Cl N3 Nb P3
Calculated formula	C45 H51 Cl N3 Nb P3
SMILES	[Nb]123(Cl)([P](N1C(C)C)(c1ccccc1)c1ccccc1)([P](N2C(C)C)(c1ccccc1)c1ccccc1)[P](N3C(C)C)(c1ccccc1)c1ccccc1
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	11.3312 ± 0.0009 Å
b	12.7706 ± 0.001 Å
c	15.9521 ± 0.0012 Å
α	81.835 ± 0.005°
β	79.96 ± 0.005°
γ	69.591 ± 0.005°
Cell volume	2122.1 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0633
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for all reflections	0.0881
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	0.9549
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.	4131319.cif