Information card for entry 2207276

Structure parameters

• Common name: caesignost
• Chemical name: pentaaquadisodium bis(triphenylcyanoborate)
• Formula: C19 H20 B N Na O2.5
• Calculated formula: C19 H20 B N Na O2.5
• SMILES: [B](C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.[Na+].O.O.O
• Title of publication: Pentaaquadisodium bis(triphenylcyanoborate) (caesignost)
• Authors of publication: Alexander Y. Nazarenko; Victor Nemykin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2317 - m2319
• a: 26.2 ± 0.005 Å
• b: 14.719 ± 0.003 Å
• c: 9.5537 ± 0.0019 Å
• α: 90°
• β: 96.12 ± 0.03°
• γ: 90°
• Cell volume: 3663.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes