Information card for entry 4077446

Structure parameters

• Formula: C28 H10 B F15 Nb
• Calculated formula: C28 H10 B F15 Nb
• SMILES: [Nb]123456789%10([cH]%11[cH]4[cH]3[cH]2[cH]1%11)([cH]1[cH]5[cH]6[cH]7[c]81[B]%10([H]9)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Formation of Triniobocene Cationic and Neutral Mononiobocene Species as a Function of Solvent in the Reaction of Cp2Nb{(μ-H)2BR2} (R2= C4H8, C5H10, C8H14) with B(C6F5)3
• Authors of publication: Liu, Shengming; Liu, Fu-Chen; Renkes, Gordon; Shore, Sheldon G.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5717
• a: 15.5363 ± 0.001 Å
• b: 16.0828 ± 0.001 Å
• c: 19.6394 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4907.2 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No