Information card for entry 1548661

Structure parameters

• Formula: C27 H39 B9 Zr2
• Calculated formula: C27 H39 B9 Zr2
• SMILES: [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]5[cH]6[cH]7[cH]81)[H][BH2][B]1239[BH]45%10[BH]67[B]89%10%11[Zr]%12%13%14%15%16%17%18%19([cH]%20[cH]%13[cH]%19[cH]%12[cH]%14%20)([cH]%12[cH]%15[cH]%16[cH]%17[cH]%18%12)([BH]18([BH]2469)[BH]357%10)[H][BH2]%11.c1(ccccc1)C
• 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: 17.2544 ± 0.0006 Å
• b: 12.8796 ± 0.0003 Å
• c: 14.6295 ± 0.0005 Å
• α: 90°
• β: 109.855 ± 0.002°
• γ: 90°
• Cell volume: 3057.85 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No