Information card for entry 7159900

Structure parameters

• Chemical name: 3-hydroxyphenazin-2(10H)-one
• Formula: C12 H8 N2 O2
• Calculated formula: C12 H8 N2 O2
• SMILES: O=C1C=C2Nc3ccccc3N=C2C=C1O
• Title of publication: Photochromism of phenazine-2,3-diol derivatives through excited state intermolecular proton transfer based on keto-enol tautomerization.
• Authors of publication: Ohira, Kazuki; Kozuka, Kumpei; Kaneda, Naoki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 4077 - 4088
• a: 3.7817 ± 0.0002 Å
• b: 9.718 ± 0.0006 Å
• c: 12.9407 ± 0.0006 Å
• α: 90°
• β: 92.15 ± 0.005°
• γ: 90°
• Cell volume: 475.24 ± 0.04 ų
• Cell temperature: 299.5 ± 0.18 K
• Ambient diffraction temperature: 299.5 ± 0.18 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No