Information card for entry 4064044

Structure parameters

• Formula: C34 H52 B2 N4 Na2 O0.3
• Calculated formula: C34 H52 B2 N4 Na2 O0.3
• SMILES: [Na]123456789[n]%10%11[c]1([c]2([c]3([c]4%10C[c]12[c]3([c]4([c]%10([n]1([BH2]%11)[Na]1%11%12%13234%10[n]23[c]1([c]%11([c]%12([c]%132C[c]16[c]7([c]8([c]9([n]51[BH2]3)C)CC)C)C)CC)C)C)CC)C)C)CC)C
• Title of publication: Isomeric Dipyrrinato and Dipyrromethanato Boranes
• Authors of publication: Bonnier, Catherine; Piers, Warren E.; Parvez., Masood
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1067
• a: 10.722 ± 0.003 Å
• b: 14.815 ± 0.007 Å
• c: 10.979 ± 0.005 Å
• α: 90°
• β: 99.44 ± 0.03°
• γ: 90°
• Cell volume: 1720.4 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No