Information card for entry 7706620

Structure parameters

• Formula: C26 H46 B4 Nb2 Se
• Calculated formula: C26 H46 B4 Nb2 Se
• SMILES: [Nb]1234567([c]8([c]4([c]3([c]2([c]18C)C)C)C)C)[H][BH]([H]1)[BH]([H]7)[H][Nb]234781([c]1([c]7([c]2([c]3([c]41C)C)C)C)C)[H][B]([Se]c1ccccc1)([H]6)[BH]([H]5)[H]8
• Title of publication: Chemistry of group 5 metallaboranes with heterocyclic thiol ligands: a combined experimental and theoretical study.
• Authors of publication: Prakash, Rini; Haridas, Anagha; Bakthavachalam, K.; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 4036 - 4044
• a: 8.0962 ± 0.0008 Å
• b: 10.3403 ± 0.0011 Å
• c: 19.0685 ± 0.0019 Å
• α: 101.994 ± 0.003°
• β: 94.204 ± 0.003°
• γ: 106.275 ± 0.004°
• Cell volume: 1484.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No