Information card for entry 7042463

Structure parameters

• Formula: C36 H68 B N3 Zr3
• Calculated formula: C36 H68 B N3 Zr3
• SMILES: C[N]1(C)[BH2][H][Zr]23456781([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[H][Zr]134569([c]%10([c]1([c]3([c]4([c]5%10C)C)C)C)C)N(C)C[Zr]1345%10(C[N]6%10C)([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)([H]7)([H]8)[H]29
• Title of publication: Isolable zirconium hydride species in the reaction of amido complexes with amine-boranes.
• Authors of publication: Greño, Maider; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5138 - 5142
• a: 11.414 ± 0.0011 Å
• b: 16.1308 ± 0.0013 Å
• c: 21.261 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3914.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No