Information card for entry 1559862

Structure parameters

• Formula: C51 H69 K2 O14
• Calculated formula: C51 H69 K2 O14
• SMILES: [K]12([O]3[K]45([O]1=c1c6c3ccc3cccc(c63)cc1)[O]1CCOCC[O]5CCOCC[O]4CCOCC1)[O]1CCOCC[O]2CCOCCOCCOCC1.c1cccc(c1)C.Cc1ccccc1
• 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: 14.237 ± 0.0001 Å
• b: 18.7126 ± 0.0002 Å
• c: 19.1013 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5088.8 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No