Information card for entry 7150276

Structure parameters

• Formula: C52 H70 O6
• Calculated formula: C52 H70 O6
• SMILES: c1(cc(cc(c1)C#Cc1ccc(C#Cc2cc(cc(c2)OCCCCCCCCCCCC)C(=O)OCC)cc1)C(=O)OCC)OCCCCCCCCCCCC
• 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: 8.8583 ± 0.0005 Å
• b: 9.1667 ± 0.0005 Å
• c: 15.4654 ± 0.0004 Å
• α: 88.41 ± 0.001°
• β: 80.604 ± 0.003°
• γ: 65.605 ± 0.003°
• Cell volume: 1127.25 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No