Information card for entry 1515352

Structure parameters

• Formula: C27 H24 O6
• Calculated formula: C27 H24 O6
• SMILES: CCC(=O)c1ccc(cc1)OC(=O)c1cccc(c1C)C(=O)Oc1ccc(cc1)C(=O)CC
• Title of publication: Unexpected liquid crystalline behaviour of three-ring bent-core mesogens: bis(4-subst.-phenyl) 2-methyl-iso-phthalates
• Authors of publication: Weissflog, Wolfgang; Baumeister, Ute; Tamba, Maria-Gabriela; Pelzl, Gerhard; Kresse, Horst; Friedemann, Rudolf; Hempel, Günther; Kurz, Ricardo; Roos, Matthias; Merzweiler, Kurt; Jákli, Antal; Zhang, Cuiyu; Diorio, Nicholas; Stannarius, Ralf; Eremin, Alexey; Kornek, Ulrike
• Journal of publication: Soft Matter
• Year of publication: 2012
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2671
• a: 7.436 ± 0.0005 Å
• b: 27.0637 ± 0.0018 Å
• c: 10.927 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No