Information card for entry 4023913

Structure parameters

• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: C(=O)c1cc(c[nH]1)Cc1c[nH]c(c1)C=O
• Title of publication: Facile Synthesis of Unsubstituted β,β'-Linked Diformyldipyrromethanes
• Authors of publication: Zhan Zhang; Ji-Young Shin; David Dolphin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9515 - 9517
• a: 18.8943 ± 0.0012 Å
• b: 4.5121 ± 0.0003 Å
• c: 11.5662 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 986.05 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No