Information card for entry 4031094

Structure parameters

• Formula: C98 H68 Br8 N4
• Calculated formula: C98 H68 Br8 N4
• SMILES: Brc1c2cc3n(c4c(c3c1)cc(Br)c(c4)C=Cc1cc3n(c4c(c3cc1Br)cc(Br)c(c4)C=Cc1cc3n(c4c(c3cc1Br)cc(Br)c(c4)C=Cc1cc3n(c4c(c3cc1Br)cc(Br)c(c4)C=C2)c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1.c1(ccccc1)C.c1(ccccc1)C
• 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: 13.356 ± 0.004 Å
• b: 16.431 ± 0.005 Å
• c: 20.106 ± 0.006 Å
• α: 72.86 ± 0.03°
• β: 77.55 ± 0.03°
• γ: 70.52 ± 0.03°
• Cell volume: 3941 ± 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: 0.1245
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No