Information card for entry 1515740

Structure parameters

• Formula: C30 H28 N2 O4 S2
• Calculated formula: C30 H28 N2 O4 S2
• SMILES: n1ccc(cc1)SCc1cc2ccccc2cc1CSc1ccncc1.OC(=O)/C(=C\C=C(/C(=O)O)C)C
• Title of publication: Applications of hydrogen-bond-acceptor templates to direct 'in-phase' reactivity of a diene diacid in the solid state.
• Authors of publication: Atkinson, Manza B. J.; Sokolov, Anatoliy N.; Bučar, Dejan-Krešimir; Mariappan, S. V. Santhana; Mwangi, Martin T.; Tiedman, Michael C.; MacGillivray, Leonard R.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2011
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1384 - 1386
• a: 12.8295 ± 0.0014 Å
• b: 14.5618 ± 0.0016 Å
• c: 14.334 ± 0.0015 Å
• α: 90°
• β: 95.724 ± 0.005°
• γ: 90°
• Cell volume: 2664.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No