Information card for entry 4130155

Structure parameters

• Formula: C45 H71 F3 N Nb O4 P2 S
• Calculated formula: C45 H71 F3 N Nb O4 P2 S
• 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)(OS(=O)(=O)C(F)(F)F)=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: 12.2863 ± 0.0012 Å
• b: 15.2474 ± 0.0013 Å
• c: 15.3656 ± 0.0015 Å
• α: 61.451 ± 0.004°
• β: 89.192 ± 0.005°
• γ: 75.707 ± 0.004°
• Cell volume: 2431.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No