Information card for entry 7150277

Structure parameters

• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: Oc1cc(cc(c1)C#C)C(=O)OCC
• 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: 8.72 ± 0.005 Å
• b: 12.944 ± 0.009 Å
• c: 8.918 ± 0.005 Å
• α: 90 ± 0.02°
• β: 100.47 ± 0.04°
• γ: 90 ± 0.03°
• Cell volume: 989.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No