Information card for entry 7117869

Structure parameters

• Chemical name: (3,3',3'',6,6',6''-hexabromo-9,9',9'',9''',9''''9'''''-hexaethyl)[2.2.2]-(2,7)-fluorenophanetriene
• Formula: C58 H50 Br6 Cl2
• Calculated formula: C58 H50 Br6 Cl2
• SMILES: Brc1c2cc3C(c4c(c3c1)cc(Br)c(c4)C=Cc1cc3C(c4c(c3cc1Br)cc(Br)c(c4)C=Cc1cc3C(c4c(c3cc1Br)cc(Br)c(c4)C=C2)(CC)CC)(CC)CC)(CC)CC.ClCCl
• Title of publication: Chrysaorenes: assembling coronoid hydrocarbons via the fold-in synthesis.
• Authors of publication: Majewski, Marcin A.; Lis, Tadeusz; Cybińska, Joanna; Stępień, Marcin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 82
• Pages of publication: 15094 - 15097
• a: 13.6 ± 0.004 Å
• b: 14.111 ± 0.005 Å
• c: 16.306 ± 0.005 Å
• α: 106.28 ± 0.05°
• β: 94.05 ± 0.04°
• γ: 118.05 ± 0.05°
• Cell volume: 2574 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1047
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No