Crystallography Open Database

Information card for entry 4087702

Preview

Coordinates	4087702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H115 Nb O4 P2
Calculated formula	C107 H115 Nb O4 P2
SMILES	[Nb](=Pc1ccccc1)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)C.O(CC)CC.O(CC)CC
Title of publication	Anionic and Mononuclear Phosphinidene and Imide Complexes of Niobium
Authors of publication	Searles, Keith; Carroll, Patrick J.; Mindiola, Daniel J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4641
a	12.8866 ± 0.001 Å
b	23.3467 ± 0.0018 Å
c	31.025 ± 0.002 Å
α	90°
β	100.735 ± 0.004°
γ	90°
Cell volume	9170.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2306
Residual factor for significantly intense reflections	0.2098
Weighted residual factors for significantly intense reflections	0.5266
Weighted residual factors for all reflections included in the refinement	0.535
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
236932 (current)	2019-11-24	cif/ Adding structures of 4087702 via cif-deposit CGI script.	4087702.cif