Information card for entry 7706622

Structure parameters

• Formula: C27 H45 B4 N Nb2 S2
• Calculated formula: C27 H45 B4 N Nb2 S2
• SMILES: [c]12(C)[c]3(C)[c]4(C)[c]5(C)[c]1(C)[Nb]1672345[H][BH]2[BH]([H]1)[H][Nb]13458([H]2)([c]2([c]1([c]5([c]3([c]42C)C)C)C)C)[H][B]([BH]([H]6)[H]8)(Sc1nc2ccccc2s1)[H]7
• 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: 10.6906 ± 0.0002 Å
• b: 11.8702 ± 0.0002 Å
• c: 14.5084 ± 0.0003 Å
• α: 109.764 ± 0.003°
• β: 108.139 ± 0.003°
• γ: 94.319 ± 0.004°
• Cell volume: 1612.63 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No