Information card for entry 7118840

Structure parameters

• Formula: C46 H18 F10 N4
• Calculated formula: C46 H18 F10 N4
• SMILES: Fc1c(F)c(F)c(C2=C3[C@@H]4N(C5=Nc6c(cccc6)C5=C([C@]54C(=Nc4ccccc54)c4[nH]c5ccccc5c24)c2c(F)c(F)c(F)c(F)c2F)c2c3cccc2)c(F)c1F.Fc1c(F)c(F)c(C2=C3[C@H]4N(C5=Nc6c(cccc6)C5=C([C@@]54C(=Nc4ccccc54)c4[nH]c5ccccc5c24)c2c(F)c(F)c(F)c(F)c2F)c2c3cccc2)c(F)c1F
• 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: 10.144 ± 0.002 Å
• b: 12.998 ± 0.003 Å
• c: 25.579 ± 0.005 Å
• α: 90°
• β: 96.312 ± 0.004°
• γ: 90°
• Cell volume: 3352.2 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No