Information card for entry 1518513

Structure parameters

• Common name: TriboIV
• Formula: C28 H22 N2 O2
• Calculated formula: C28 H22 N2 O2
• SMILES: O1C(=C(C#N)C#N)/C(=C(\c2ccc(cc2)C)c2ccccc2)C(C1=O)=C(C1CC1)C1CC1
• 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: 8.61 ± 0.004 Å
• b: 12.78 ± 0.005 Å
• c: 20.458 ± 0.008 Å
• α: 90°
• β: 101.72 ± 0.03°
• γ: 90°
• Cell volume: 2204.2 ± 1.6 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: 0.0891
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No