Information card for entry 4130154

Structure parameters

• Formula: C39 H58 N Nb O P2
• Calculated formula: C39 H58 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
• 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: 19.897 ± 0.0013 Å
• b: 9.6269 ± 0.0007 Å
• c: 20.0101 ± 0.0013 Å
• α: 90°
• β: 94.974 ± 0.003°
• γ: 90°
• Cell volume: 3818.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No