Information card for entry 3500016

Structure parameters

• Common name: Unknown
• Formula: C36 H25 N O3
• Calculated formula: C36 H25 N O3
• SMILES: O=C1C(=C(OC1(O)c1ccccc1)c1ccccc1)c1cc(ccc1N=C1c2c(c3c1cccc3)cccc2)C
• Title of publication: Acta
• Authors of publication: John P Rappai
• Journal of publication: Personal communication to COD
• Year of publication: 2014
• a: 10.99 ± 0.002 Å
• b: 11.41 ± 0.003 Å
• c: 13.062 ± 0.003 Å
• α: 109.668 ± 0.004°
• β: 106.72 ± 0.004°
• γ: 104.309 ± 0.004°
• Cell volume: 1365.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No