Information card for entry 7229407

Structure parameters

• Formula: C41 H21 N7 O
• Calculated formula: C41 H21 N7 O
• SMILES: O=C1n2c3C(=c4n1c(=C(c1[nH]c(cc1)C(c1ccc(C#N)cc1)=c1nc(c2cc3)cc1)c1ccc(C#N)cc1)cc4)c1ccc(cc1)C#N
• 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: 7.7014 ± 0.0005 Å
• b: 15.767 ± 0.0009 Å
• c: 17.5273 ± 0.001 Å
• α: 115.061 ± 0.004°
• β: 98.474 ± 0.004°
• γ: 93.397 ± 0.004°
• Cell volume: 1889.2 ± 0.2 ų
• Cell temperature: 296.15 ± 0.02 K
• Ambient diffraction temperature: 296.15 ± 0.02 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: 0.1474
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No