Information card for entry 4075444

Structure parameters

• Formula: C38 H48 I N Nb P Si2
• Calculated formula: C38 H48 I N Nb P Si2
• SMILES: [Nb]12345678([P](C)(c9ccccc9)c9ccccc9)(C#[N]c9c(cccc9C)C)([c]9([Si](C)(C)C)[cH]1[cH]2[cH]3[cH]49)[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: 10.992 ± 0.005 Å
• b: 14.39 ± 0.002 Å
• c: 24.683 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3904.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No