Crystallography Open Database

Information card for entry 4131320

Preview

Coordinates	4131320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H67 Br Cl Fe N3 Nb O2 P3
Calculated formula	C53 H67 Br Cl Fe N3 Nb O2 P3
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	21.9571 ± 0.001 Å
b	18.7784 ± 0.0009 Å
c	25.3992 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10472.6 ± 0.8 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	9
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.1045
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.0211
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4131320.cif