Information card for entry 7706618

Structure parameters

• Formula: C27 H38 B4 N Nb2 O S
• Calculated formula: C27 H38 B4 N Nb2 O S
• SMILES: [Nb]1234567([c]8([c]4([c]3([c]2([c]18C)C)C)C)C)[BH]1[BH]27[H][Nb]1234789([c]1([c]7([c]8([c]3([c]41C)C)C)C)C)[BH]5[B]69Sc1nc2ccccc2o1
• 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: 12.3639 ± 0.0014 Å
• b: 9.6186 ± 0.0009 Å
• c: 13.6552 ± 0.0014 Å
• α: 90°
• β: 106.009 ± 0.004°
• γ: 90°
• Cell volume: 1560.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No