Information card for entry 4077200

Structure parameters

• Formula: C21 H33 Cl N Nb Si
• Calculated formula: C21 H33 Cl N Nb Si
• SMILES: [Nb]123456789(Cl)(=NC(C)(C)C)[c]%10([Si](C)(C)[c]%115[cH]6[c]7([cH]8[cH]9%11)C)[c]1([c]2([c]3([c]4%10C)C)C)C
• Title of publication: Niobium and Zirconium Complexes Incorporating Asymmetrically SubstitutedansaLigands. X-ray Crystal Structures of [Me2Si(η5-C5Me4)(η5-C5H3R)]Nb(NtBu)Cl (R = Me,iPr) and [Me2Si(η5-C5Me4)(η5-C5H3R)]ZrCl2(R = H, Me)
• Authors of publication: Antiñolo, Antonio; López-Solera, Isabel; Orive, Irache; Otero, Antonio; Prashar, Sanjiv; Rodríguez, Ana M.; Villaseñor, Elena
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 71
• a: 15.681 ± 0.001 Å
• b: 17.003 ± 0.001 Å
• c: 17.059 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4548.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No