Information card for entry 4075443

Structure parameters

• Formula: C36 H50 I N Nb P Si2
• Calculated formula: C36 H50 I N Nb P Si2
• SMILES: [Nb]12345678([P](C)(c9ccccc9)c9ccccc9)(C#[N]C9CCCCC9)([c]9([cH]1[cH]2[cH]3[cH]49)[Si](C)(C)C)[c]1([Si](C)(C)C)[cH]5[cH]6[cH]7[cH]81.[I-]
• Title of publication: Synthesis, Characterization, and Reactivity of Isocyanidephosphidoniobocene Derivatives: X-ray Diffraction Structures of New Isocyanideniobocene Complexes, [Nb(η5-C5H4SiMe3)2(CNR)(PMePh2)]I, R = Xylyl, Cy
• Authors of publication: Antiñolo, Antonio; Evrard, David; García-Yuste, Santiago; Otero, Antonio; Pérez-Flores, Juan C.; Reguillo-Carmona, Rebeca; Rodríguez, Ana M.; Villaseñor, Elena
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 3670
• a: 11.143 ± 0.005 Å
• b: 14.322 ± 0.001 Å
• c: 24.444 ± 0.003 Å
• α: 90°
• β: 97.4 ± 0.01°
• γ: 90°
• Cell volume: 3868.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No