Information card for entry 2015729

Structure parameters

• Chemical name: phenazinium chloranilate
• Formula: C18 H10 Cl2 N2 O4
• Calculated formula: C18 H10 Cl2 N2 O4
• SMILES: ClC1=C(O)C(=O)C(=C([O-])C1=O)Cl.n1c2ccccc2[nH+]c2ccccc12
• Title of publication: Hydrogen bonding in two solid phases of phenazine‒chloranilic acid (1/1) determined at 170 and 93 K
• Authors of publication: Gotoh, Kazuma; Asaji, Tetsuo; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o17 - o20
• a: 12.432 ± 0.0003 Å
• b: 3.7702 ± 0.0001 Å
• c: 16.8848 ± 0.0004 Å
• α: 90°
• β: 107.778 ± 0.001°
• γ: 90°
• Cell volume: 753.62 ± 0.03 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes