Information card for entry 2018612

Structure parameters

• Chemical name: 1-<i>n</i>-Butylindeno[2,1-<i>c</i>]pyran-3,9-dione
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: CCCCc1oc(=O)cc2c1C(=O)c1c2cccc1
• Title of publication: An irreversible phase transition in 1-<i>n</i>-butylindeno[2,1-<i>c</i>]pyran-3,9-dione
• Authors of publication: Batsanov, Andrei S.; Howard, Judith A. K.; Wu, Na; Yang, Zhen; Marder, Todd B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o413 - o416
• a: 5.3708 ± 0.0002 Å
• b: 7.2029 ± 0.0003 Å
• c: 16.9507 ± 0.0008 Å
• α: 96.461 ± 0.002°
• β: 93.246 ± 0.002°
• γ: 110.029 ± 0.002°
• Cell volume: 608.98 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes