Information card for entry 1518517

Structure parameters

• Common name: TriboI
• Formula: C23 H16 N2 O2
• Calculated formula: C23 H16 N2 O2
• SMILES: C1(=O)C(=C(C)C)C(=C(c2ccccc2)c2ccccc2)C(=C(C#N)C#N)O1
• 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: 10.352 ± 0.0004 Å
• b: 7.212 ± 0.0001 Å
• c: 13.32 ± 0.0009 Å
• α: 90°
• β: 110.332 ± 0.002°
• γ: 90°
• Cell volume: 932.49 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.485
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No