Information card for entry 1506523

Structure parameters

• Formula: C10 H8 N2 O
• Calculated formula: C10 H8 N2 O
• SMILES: c1(cccc2c1C(C(=O)C=C2)=N)N
• Title of publication: Novel photochromic spiroheterocyclic molecules via oxidation of 1,8-diaminonaphthalene.
• Authors of publication: Davis, Riju; Tamaoki, Nobuyuki
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1461 - 1464
• a: 7.4462 ± 0.0008 Å
• b: 7.8786 ± 0.0009 Å
• c: 13.6251 ± 0.0015 Å
• α: 90°
• β: 91.258 ± 0.002°
• γ: 90°
• Cell volume: 799.13 ± 0.15 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No