Information card for entry 7118839

Structure parameters

• Formula: C41 H22 F10 N4 O
• Calculated formula: C41 H22 F10 N4 O
• SMILES: Fc1c(F)c(F)c(/C(=C\2C3n4c(C(c5c(F)c(F)c(F)c(F)c5F)=C5c6ccccc6N=C5N3c3c2cccc3)ccc4)c2[nH]ccc2)c(F)c1F.O=C(C)C
• 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: 9.9304 ± 0.0018 Å
• b: 12.231 ± 0.002 Å
• c: 14.545 ± 0.003 Å
• α: 75.314 ± 0.004°
• β: 82.512 ± 0.004°
• γ: 80.77 ± 0.004°
• Cell volume: 1679.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No