Information card for entry 4074931

Structure parameters

• Formula: C29 H36 I4 Nb O P Si2
• Calculated formula: C29 H36 I4 Nb O P Si2
• SMILES: [Nb]12345678([P](I)(c9ccccc9)c9ccccc9)(C#[O])([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[I-]I
• Title of publication: Reactivity of a Phosphido-Niobocene Derivative toward CS2 and Alkyl Halides to Give Phosphinodithioformato- and Phosphino-Niobocene Complexes: X-ray Crystal Structures of [Nb(η5-C5H4SiMe3)2(κ1-S-SC(S)(PPh2))(CO)] and [Nb(η5-C5H4SiMe3)2(P(I)Ph2)(CO)]I3
• Authors of publication: Antiñolo, Antonio; 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: 5
• Pages of publication: 1310 - 1316
• a: 11.608 ± 0.001 Å
• b: 12.194 ± 0.005 Å
• c: 14.197 ± 0.002 Å
• α: 81.77 ± 0.02°
• β: 78.42 ± 0.01°
• γ: 72.22 ± 0.01°
• Cell volume: 1867.4 ± 0.8 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No