Information card for entry 1548660

Structure parameters

• Formula: C27 H35 B9 Hf2
• Calculated formula: C27 H35 B9 Hf2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Hf]16789%102345([cH]2[cH]1[cH]6[cH]7[cH]82)[B]123([B]459[BH]671[BH]14[B]4896[BH]251[B]374[Hf]1234567%119([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]5[cH]6[cH]7[cH]%111)[BH2]8)[BH2]%10.Cc1ccccc1
• Title of publication: [(Cp₂M)₂B₉H₁₁] (M = Zr or Hf): early transition metal 'guarded' heptaborane with strong covalent and electrostatic bonding.
• Authors of publication: De, Anangsha; Zhang, Qian-Fan; Mondal, Bijan; Cheung, Ling Fung; Kar, Sourav; Saha, Koushik; Varghese, Babu; Wang, Lai-Sheng; Ghosh, Sundargopal
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1976 - 1981
• a: 17.2181 ± 0.0008 Å
• b: 12.9003 ± 0.0007 Å
• c: 14.6113 ± 0.0009 Å
• α: 90°
• β: 110.082 ± 0.002°
• γ: 90°
• Cell volume: 3048.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No