Information card for entry 1506520

Structure parameters

• Formula: C20 H16 N4
• Calculated formula: C20 H16 N4
• SMILES: N(=N\c1cccc2c1c(N)ccc2)/c1c2c(cccc2N)ccc1
• 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: 13.904 ± 0.003 Å
• b: 4.0318 ± 0.0008 Å
• c: 14.426 ± 0.003 Å
• α: 90°
• β: 112.209 ± 0.003°
• γ: 90°
• Cell volume: 748.7 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No