Information card for entry 2106805

Structure parameters

• Chemical name: 3-furylfulgide with isopropylidene-1E
• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: c1(oc(c(/C(=C2/C(=O)OC(=O)C2=C(C)C)C)c1)C)C
• Title of publication: Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group
• Authors of publication: Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 535 - 542
• a: 12.56 ± 0.007 Å
• b: 7.667 ± 0.005 Å
• c: 14.624 ± 0.009 Å
• α: 90°
• β: 109.259 ± 0.016°
• γ: 90°
• Cell volume: 1329.4 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes