Information card for entry 7019015

Structure parameters

• Formula: C66 H16 F30 N6
• Calculated formula: C66 H16 F30 N6
• Title of publication: Confusion of Möbius aromaticity: disruption of annulenic pathway in singly N-confused [28]hexaphyrin and its mono-Pd(ii) complex
• Authors of publication: Gokulnath, Sabapathi; Toganoh, Motoki; Yamaguchi, Keisuke; Mori, Shigeki; Uno, Hidemitsu; Furuta, Hiroyuki
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 6283
• a: 13.344 ± 0.0004 Å
• b: 23.6138 ± 0.0007 Å
• c: 19.8359 ± 0.0006 Å
• α: 90°
• β: 97.955 ± 0.002°
• γ: 90°
• Cell volume: 6190.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.108
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2455
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No