Information card for entry 1559860

Structure parameters

• Formula: C25 H31 K O8
• Calculated formula: C25 H31 K O8
• SMILES: [K]123456([O]=C7C=Cc8cccc9c8c7c(O1)cc9)[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC1
• 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: 8.3399 ± 0.0004 Å
• b: 27.1397 ± 0.0012 Å
• c: 11.0226 ± 0.0005 Å
• α: 90°
• β: 100.071 ± 0.004°
• γ: 90°
• Cell volume: 2456.4 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1199
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.3001
• Weighted residual factors for all reflections included in the refinement: 0.3068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No