Information card for entry 4502724

Structure parameters

• Formula: C27 H33 N O6
• Calculated formula: C27 H33 N O6
• SMILES: n1c(c(c(c(c1C)C(=O)OC(C)(C)C)C#Cc1cc(OC)cc(OC)c1)C(=O)OC(C)(C)C)C
• Title of publication: Comparing molecular gelators and nongelators based on solubilities and solid-state interactions.
• Authors of publication: Chen, Jing; Kampf, Jeff W.; McNeil, Anne J.
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2010
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 13076 - 13080
• a: 9.6696 ± 0.0006 Å
• b: 24.3088 ± 0.0016 Å
• c: 11.4833 ± 0.0007 Å
• α: 90°
• β: 111.306 ± 0.001°
• γ: 90°
• Cell volume: 2514.7 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No