Information card for entry 4085523

Structure parameters

• Formula: C20 H31 B5 Zr2
• Calculated formula: C20 H31 B5 Zr2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16789%10%112345([cH]2[cH]1[cH]6[cH]7[cH]82)[BH]12([B]39([BH2][H]%11)[BH]41([Zr]156789%11%12([cH]%14[cH]1[cH]5[cH]6[cH]7%14)([cH]1[cH]%12[cH]%11[cH]9[cH]81)([H][BH2]4)[H]3)[H]2)[H]%10
• Title of publication: Novel Neutral Zirconaborane [(Cp2Zr)2B5H11]: Anarachno-B3H9Analogue (Cp = η5-C5H5)
• Authors of publication: Roy, Dipak Kumar; Mondal, Bijan; De, Anangsha; Panda, Subhankar; Ghosh, Sundargopal
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 908
• a: 9.3091 ± 0.0007 Å
• b: 7.9329 ± 0.0006 Å
• c: 15.0168 ± 0.0011 Å
• α: 90°
• β: 100.583 ± 0.003°
• γ: 90°
• Cell volume: 1090.1 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No