Information card for entry 7150275

Structure parameters

• Formula: C32 H34 O8 S2
• Calculated formula: C32 H34 O8 S2
• SMILES: c1(cc(cc(c1)C#Cc1ccc(C#Cc2cc(cc(c2)O)C(=O)OCC)cc1)C(=O)OCC)O.O=S(C)C.O=S(C)C
• Title of publication: Oligofunctional amphiphiles featuring geometric core group preorganization: synthesis and study of Langmuir and Langmuir-Blodgett films.
• Authors of publication: Müller, Petra U; Weber, Edwin; Rheinwald, Gerd; Seichter, Wilhelm
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 20
• Pages of publication: 3757 - 3766
• a: 9.3831 ± 0.0008 Å
• b: 9.6997 ± 0.0009 Å
• c: 10.247 ± 0.0009 Å
• α: 117.46 ± 0.002°
• β: 95.447 ± 0.001°
• γ: 106.754 ± 0.001°
• Cell volume: 763.39 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No