Information card for entry 1559861

Structure parameters

• Formula: C66 H81 K2 N2 O14
• Calculated formula: C66 H81 K2 N2 O14
• Title of publication: Switching between mono and doubly reduced odd alternant hydrocarbon: designing a redox catalyst.
• Authors of publication: Ahmed, Jasimuddin; Datta, Paramita; Das, Arpan; Jomy, Stephy; Mandal, Swadhin K.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 3039 - 3049
• a: 14.2195 ± 0.001 Å
• b: 34.538 ± 0.0019 Å
• c: 13.8905 ± 0.0009 Å
• α: 90°
• β: 113.176 ± 0.008°
• γ: 90°
• Cell volume: 6271.3 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.151
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.3097
• Weighted residual factors for all reflections included in the refinement: 0.3471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No