Information card for entry 1506518

Structure parameters

• Formula: C20 H16 N4
• Calculated formula: C20 H16 N4
• SMILES: c12cccc3cccc(c13)NC1(C(c3c(cccc3C=C1)N)=N)N2
• 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: 8.3581 ± 0.0007 Å
• b: 23.522 ± 0.002 Å
• c: 7.8293 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.2 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No