Information card for entry 7118841

Structure parameters

• Formula: C57 H36 N6 O4
• Calculated formula: C57 H36 N6 O4
• SMILES: O.O=C1N2c3ccccc3C1=C(c1ccccc1)c1[nH]c(N3c4ccccc4C(=C(c4[nH]c(N5C(=O)C(=C(c6ccccc6)c6[nH]c2cc6)c2c5cccc2)cc4)c2ccccc2)C3=O)cc1
• Title of publication: Metal assisted cyclomerization of benzodipyrrins into expanded norroles, aza-heptalene and acyclic dimers.
• Authors of publication: Gadekar, Santosh C.; Reddy, Baddigam K.; Panchal, Santosh P.; Anand, Venkataramanarao G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 24
• Pages of publication: 4565 - 4568
• a: 12.261 ± 0.006 Å
• b: 13.38 ± 0.006 Å
• c: 14.218 ± 0.006 Å
• α: 77.74 ± 0.009°
• β: 81.518 ± 0.01°
• γ: 89.721 ± 0.012°
• Cell volume: 2253.5 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2447
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2889
• Weighted residual factors for all reflections included in the refinement: 0.3764
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No