Information card for entry 2232812

Structure parameters

• Chemical name: 6-[(4-Hydroxyphenyl)diazenyl]-1,10-phenanthrolin-1-ium chloride monohydrate
• Formula: C18 H15 Cl N4 O2
• Calculated formula: C18 H15 Cl N4 O2
• SMILES: [Cl-].Oc1ccc(N=Nc2c3cccnc3c3[nH+]cccc3c2)cc1.O
• Title of publication: 6-[(4-Hydroxyphenyl)diazenyl]-1,10-phenanthrolin-1-ium chloride monohydrate
• Authors of publication: Hazeen, Akram; Zhang, Yan; Mao, Minchong; Wheeler, Kraig A.; McGuire, Mark E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3151
• a: 7.6732 ± 0.0004 Å
• b: 7.7894 ± 0.0004 Å
• c: 14.1225 ± 0.0007 Å
• α: 78.535 ± 0.003°
• β: 80.379 ± 0.003°
• γ: 78.212 ± 0.003°
• Cell volume: 802.73 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes