Information card for entry 4031087

Structure parameters

• Formula: C108 H90 Br12 N6
• Calculated formula: C108 H90 Br12 N6
• SMILES: Brc1cc2c3n(c4cc(c(Br)cc24)C=Cc2cc4n(c5cc(C=Cc6c(Br)cc7c(n(c8cc(C=Cc9cc%10n(c%11cc(C=Cc%12c(Br)cc%13c(n(c%14cc(C=Cc%15cc%16n(c%17cc(C=Cc1c3)c(Br)cc%17c%16cc%15Br)CCCC)c(Br)cc%13%14)CCCC)c%12)c(Br)cc%11c%10cc9Br)CCCC)c(Br)cc78)CCCC)c6)c(Br)cc5c4cc2Br)CCCC)CCCC
• Title of publication: Stereoselective Wittig Olefination as a Macrocyclization Tool. Synthesis of Large Carbazolophanes.
• Authors of publication: Myśliwiec, Damian; Lis, Tadeusz; Gregoliński, Janusz; Stępień, Marcin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6300 - 6312
• a: 14.207 ± 0.005 Å
• b: 18.011 ± 0.006 Å
• c: 20.025 ± 0.007 Å
• α: 89.45 ± 0.05°
• β: 74.45 ± 0.04°
• γ: 88.09 ± 0.04°
• Cell volume: 4934 ± 3 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.2613
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No