Information card for entry 1518515

Structure parameters

• Common name: TriboIIIa
• Formula: C27 H20 N2 O2
• Calculated formula: C27 H20 N2 O2
• SMILES: O1C(=C(C#N)C#N)C(C(C1=O)=C(C1CC1)C1CC1)=C(c1ccccc1)c1ccccc1
• Title of publication: A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one.
• Authors of publication: Asiri, Abdullah M.; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Kendrick, John; Leusen, Frank Jj; Montis, Riccardo
• Journal of publication: Chemistry Central journal
• Year of publication: 2014
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 70
• a: 10.07 ± 0.03 Å
• b: 23.91 ± 0.05 Å
• c: 9.5 ± 0.05 Å
• α: 90°
• β: 110.38 ± 0.18°
• γ: 90°
• Cell volume: 2144 ± 14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2359
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.727
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No