Information card for entry 1504130

Structure parameters

• Chemical name: 5,15,20,30-tetramesityl-10,25-diphenyl-8,23-dioxo-7,22-diaza-33,37-dicarba-A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) dichloromethane tetrasolvate
• Formula: C98 H104 Cl8 N4 O2
• Calculated formula: C98 H104 Cl8 N4 O2
• Title of publication: Steric control in the synthesis of p-benziporphyrins. Formation of a doubly N-confused benzihexaphyrin macrocycle.
• Authors of publication: Stepień, Marcin; Szyszko, Bartosz; Latos-Grazyński, Lechosław
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3930 - 3933
• a: 14.7357 ± 0.0004 Å
• b: 17.0703 ± 0.0003 Å
• c: 17.6198 ± 0.0004 Å
• α: 90°
• β: 105.354 ± 0.003°
• γ: 90°
• Cell volume: 4273.94 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No