Information card for entry 7121521

Structure parameters

• Formula: C7 H9 O
• Calculated formula: C7 H9 O
• Title of publication: Bioinspired synthesis of pentalene-based chromophores from an oligoketone chain.
• Authors of publication: Saito, Yuki; Higuchi, Masayuki; Yoshioka, Shota; Senboku, Hisanori; Inokuma, Yasuhide
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 50
• Pages of publication: 6788 - 6791
• a: 8.8275 ± 0.0007 Å
• b: 6.0025 ± 0.0005 Å
• c: 12.1333 ± 0.0009 Å
• α: 90°
• β: 103.211 ± 0.007°
• γ: 90°
• Cell volume: 625.89 ± 0.09 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: 0.0661
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No