Information card for entry 1515742

Structure parameters

• Formula: C56 H48 N4 O8
• Calculated formula: C56 H48 N4 O8
• SMILES: C(=O)([C@]1([C@@H](/C=C(\C(=O)O)C)[C@H]([C@]1(C(=O)O)C)/C=C(C(=O)O)/C)C)O.c1cc(ccn1)c1c2c(cccc2ccc1)c1ccncc1.c1cc(ccn1)c1c2c(cccc2ccc1)c1ccncc1
• 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: 31.686 ± 0.004 Å
• b: 9.6115 ± 0.0011 Å
• c: 29.601 ± 0.003 Å
• α: 90°
• β: 93.685 ± 0.005°
• γ: 90°
• Cell volume: 8996.3 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No