Information card for entry 4034026

Structure parameters

• Formula: C21 H32 O6
• Calculated formula: C21 H32 O6
• SMILES: CC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)C)(C)C)(C)C)(C)C
• Title of publication: Two-Step Transformation of Aliphatic Polyketones into π-Conjugated Polyimines.
• Authors of publication: Manabe, Yumehiro; Uesaka, Mitsuharu; Yoneda, Tomoki; Inokuma, Yasuhide
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9957 - 9964
• a: 31.153 ± 0.006 Å
• b: 6.5006 ± 0.0014 Å
• c: 10.454 ± 0.002 Å
• α: 90°
• β: 96.184 ± 0.007°
• γ: 90°
• Cell volume: 2104.8 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.1884
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No