Information card for entry 1552775

Structure parameters

• Formula: C18 H12 N4 O2
• Calculated formula: C18 H12 N4 O2
• SMILES: O=c1n2c(nc3c1cccc3)c1nc3c(c(=O)n1CC2)cccc3
• Title of publication: Crystal Structure of 6,7-Dihydro-5a,7a,13,14-tetraaza-pentaphene-5,8-dione
• Authors of publication: GUILLON, Jean; PEREIRA-ROSENFELD, Maria De Fatima; PINAUD, Noël; BESSON, Thierry; THIÉRY, Valérie; PICOT, Laurent; MARCHIVIE, Mathieu
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2019
• Journal volume: 35
• Journal issue: 0
• Pages of publication: 57
• a: 24.879 ± 0.003 Å
• b: 6.868 ± 0.002 Å
• c: 26.068 ± 0.004 Å
• α: 90°
• β: 110.49 ± 0.02°
• γ: 90°
• Cell volume: 4172.4 ± 1.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No