Information card for entry 7117870

Structure parameters

• Chemical name: (3,3',3'',3''',6,6',6'',6'''-octabromo-9,9',9'',9''',9''''9''''',9'''''',9'''''''-octaethyl)[2.2.2.2]-(2,7)-fluorenephanetetraene
• Formula: C90 H80 Br8
• Calculated formula: C90 H80 Br8
• SMILES: C1(c2cc3c(cc2c2cc(Br)c(cc12)/C=C\c1cc2C(c4c(c2cc1Br)cc(Br)c(c4)/C=C\c1cc2C(c4c(c2cc1Br)cc(Br)c(c4)/C=C\c1cc2C(c4c(c2cc1Br)cc(Br)c(c4)/C=C\3)(CC)CC)(CC)CC)(CC)CC)Br)(CC)CC.c1ccc(cc1)C.c1ccc(cc1)C
• 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: 29.202 ± 0.005 Å
• b: 17.637 ± 0.001 Å
• c: 14.745 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7594 ± 4 ų
• Cell temperature: 79.9 ± 0.4 K
• Ambient diffraction temperature: 79.9 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No