Information card for entry 7153401

Structure parameters

• Formula: C49 H27 F6 N O2
• Calculated formula: C49 H27 F6 N O2
• SMILES: c1ccc2c3ccccc3[C@@]34c5c(c6ccc(C(F)(F)F)cc6)c6c7c(ccc6)c6ccccc6c7c5[C@](c1c23)(c1ccc(C(F)(F)F)cc1)[C@H]1[C@@H]4C(=O)N(C)C1=O.c1ccc2c3ccccc3[C@]34c5c(c6ccc(C(F)(F)F)cc6)c6c7c(ccc6)c6ccccc6c7c5[C@@](c1c23)(c1ccc(C(F)(F)F)cc1)[C@@H]1[C@H]4C(=O)N(C)C1=O
• Title of publication: Syntheses, X-ray crystal structures and reactivity of fluorenylidene- and dibenzosuberenylidene-allenes: convenient precursors to dispirotetracenes, di-indenotetracenes and 2-phenyl-11bH-dibenz[cd,h]azulene.
• Authors of publication: Banide, Emilie V.; O'Connor, Crystal; Fortune, Natasha; Ortin, Yannick; Milosevic, Sandra; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3997 - 4010
• a: 9.4052 ± 0.0011 Å
• b: 14.5518 ± 0.0017 Å
• c: 14.8501 ± 0.0017 Å
• α: 110.752 ± 0.002°
• β: 107.181 ± 0.002°
• γ: 99.085 ± 0.002°
• Cell volume: 1735.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0616
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No