Information card for entry 7118842

Structure parameters

• Formula: C62 H21 F15 N6 O3
• Calculated formula: C62 H21 F15 N6 O3
• SMILES: Fc1c(C2c3[nH]c(N4c5c(C(=C(c6c(F)c(F)c(F)c(F)c6F)c6[nH]c(N7c8c(C(=C(c9[nH]c(N%10c%11c(C=2C%10=O)cccc%11)cc9)c2c(F)c(F)c(F)c(F)c2F)C7=O)cccc8)cc6)C4=O)cccc5)cc3)c(F)c(F)c(F)c1F.CCCCCC
• 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: 8.6387 ± 0.0019 Å
• b: 14.094 ± 0.003 Å
• c: 42.764 ± 0.01 Å
• α: 90°
• β: 91.418 ± 0.005°
• γ: 90°
• Cell volume: 5205 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1785
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2612
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No