Information card for entry 4027095

Structure parameters

• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: C12C=CC([C@@H]([C@H]1CO)CO)[C@@H]([C@H]2CO)CO.C12C=CC([C@H]([C@@H]1CO)CO)[C@H]([C@@H]2CO)CO
• Title of publication: Thermal Generation of Pentacenes from Soluble 6,13-Dihydro-6,13-ethenopentacene Precursors by a Diels-Alder-retro-Diels-Alder Sequence with 3,6-Disubstituted Tetrazines
• Authors of publication: Rafael P. Bula; Iris M. Oppel; Holger F. Bettinger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3538 - 3542
• a: 7.3934 ± 0.0002 Å
• b: 15.6929 ± 0.0004 Å
• c: 10.0693 ± 0.0003 Å
• α: 90°
• β: 106.497 ± 0.004°
• γ: 90°
• Cell volume: 1120.19 ± 0.06 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No