Information card for entry 7024144

Structure parameters

• Formula: C34 H46 B2 N10 Na2 O2 S6
• Calculated formula: C34 H46 B2 N10 Na2 O2 S6
• SMILES: [Na]12([S]=C3N([BH]([n]4c([S]1[Na]1([S]=C5N([BH]([n]6c([S]21)cccc6)N1C(=S)N(C=C1)C)C=CN5C)[O]1CCCC1)cccc4)N1C(=S)N(C=C1)C)C=CN3C)[O]1CCCC1
• Title of publication: A new hybrid scorpionate ligand: a study of the metal-boron bond within metallaboratrane complexes.
• Authors of publication: Owen, Gareth R.; Gould, P. Hugh; Charmant, Jonathan P. H.; Hamilton, Alex; Saithong, Saowanit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 392 - 400
• a: 7.988 ± 0.0001 Å
• b: 25.7781 ± 0.0004 Å
• c: 10.4744 ± 0.0002 Å
• α: 90°
• β: 97.875 ± 0.001°
• γ: 90°
• Cell volume: 2136.5 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No