Information card for entry 1518516

Structure parameters

• Common name: TriboIIIb
• Formula: C27 H20 N2 O2
• Calculated formula: C27 H20 N2 O2
• SMILES: C1(=O)C(C(C(=C(C#N)C#N)O1)=C(c1ccccc1)c1ccccc1)=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: 20.349 ± 0.002 Å
• b: 10.095 ± 0.002 Å
• c: 21.338 ± 0.002 Å
• α: 90°
• β: 99.06 ± 0.018°
• γ: 90°
• Cell volume: 4328.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.594
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No