Information card for entry 7229408

Structure parameters

• Formula: C38 H21 N7 O7
• Calculated formula: C38 H21 N7 O7
• SMILES: O=C1n2c3c4nc(=C(c5[nH]c(C(=c6n1c(=C(c2cc3)c1ccc(N(=O)=O)cc1)cc6)c1ccc(N(=O)=O)cc1)cc5)c1ccc(N(=O)=O)cc1)cc4
• Title of publication: Synthesis of urea derivatives via reductive carbon dioxide fixation into contracted porphyrin analogues
• Authors of publication: Patra, Sajal Kumar; Sahu, Kasturi; Patra, Bratati; Sahoo, Dipak Kumar; Mondal, Sruti; Mukherjee, Payel; Biswal, Himansu S.; Kar, Sanjib
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 16.1335 ± 0.0008 Å
• b: 16.7689 ± 0.0008 Å
• c: 13.7048 ± 0.0006 Å
• α: 90°
• β: 111.276 ± 0.002°
• γ: 90°
• Cell volume: 3455 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.138
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No