Information card for entry 2238148

Structure parameters

• Chemical name: Boric acid‒1,10-phenanthroline (2/1)
• Formula: C12 H14 B2 N2 O6
• Calculated formula: C12 H14 B2 N2 O6
• SMILES: c1ccc2c(n1)c1ncccc1cc2.OB(O)O.OB(O)O
• Title of publication: A co-crystal of 1,10-phenanthroline with boric acid: a novel aza-aromatic complex
• Authors of publication: Mirjafari, Arsalan; Pham, Lam; Smith, Philip J.; Sykora, Richard E.; Davis, Jr, James H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1067 - o1068
• a: 7.139 ± 0.0013 Å
• b: 9.6189 ± 0.0013 Å
• c: 10.4756 ± 0.0015 Å
• α: 93.767 ± 0.011°
• β: 101.546 ± 0.014°
• γ: 90.644 ± 0.013°
• Cell volume: 703.05 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes