Crystallography Open Database

Information card for entry 4130153

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Coordinates	4130153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H75 N Nb O P2
Calculated formula	C45 H75 N Nb O P2
SMILES	[Nb]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)(C)C.CCCCC
Title of publication	A Terminally Bound Niobium Methylidyne.
Authors of publication	Kurogi, Takashi; Carroll, Patrick J.; Mindiola, Daniel J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	13
Pages of publication	4306 - 4309
a	12.3046 ± 0.0012 Å
b	12.9264 ± 0.0013 Å
c	15.7965 ± 0.0015 Å
α	112.094 ± 0.005°
β	104.837 ± 0.005°
γ	90.285 ± 0.005°
Cell volume	2235.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.071
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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