Information card for entry 2106807

Structure parameters

• Chemical name: 3-furylfulgide with cyclopentylidene-3E
• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O=C1OC(=O)C(=C2CCCC2)/C1=C(/C)c1cc(oc1C)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: 12.3175 ± 0.0007 Å
• b: 8.1863 ± 0.0004 Å
• c: 15.1293 ± 0.0008 Å
• α: 90°
• β: 106.327 ± 0.001°
• γ: 90°
• Cell volume: 1464.04 ± 0.13 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: 0.053
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1269
• 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