Information card for entry 7229406

Structure parameters

• Formula: C46 H28 N6 O3
• Calculated formula: C46 H28 N6 O3
• SMILES: O=C1n2c3=C(c4c5cc(OC)ccc5c(OC)cc4)c4[nH]c(C(c5ccc(cc5)C#N)=c5nc(c6n1c(C(=c2cc3)c1ccc(cc1)C#N)cc6)cc5)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: 7.2077 ± 0.0011 Å
• b: 17.214 ± 0.003 Å
• c: 18.628 ± 0.003 Å
• α: 116.909 ± 0.008°
• β: 91.456 ± 0.009°
• γ: 101.06 ± 0.009°
• Cell volume: 2006 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.165
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No