Information card for entry 8106474

Structure parameters

• Chemical name: Pyridinium bis(naphthalane-2-,3-diolato)borate hydrate
• Formula: C25 H20 B N O5
• Calculated formula: C25 H20 B N O5
• SMILES: c12cc3ccccc3cc1O[B]1(O2)Oc2cc3ccccc3cc2O1.c1cccc[nH+]1.O
• Title of publication: Crystal structure of pyridinium bis(naphthalane-2,3-diolato-κ2 O,O′)borate monohydrate, C25H20BNO5
• Authors of publication: Tombul, Mustafa; Güven, Kutalmış; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 177 - 179
• a: 7.0868 ± 0.0006 Å
• b: 10.3522 ± 0.0006 Å
• c: 15.314 ± 0.001 Å
• α: 74.088 ± 0.007°
• β: 89.996 ± 0.007°
• γ: 79.19 ± 0.001°
• Cell volume: 1059.71 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No