Information card for entry 4502728

Structure parameters

• Formula: C19 H19 N O5
• Calculated formula: C19 H19 N O5
• SMILES: n1c(c(c(c(c1C)C(=O)OC)C#Cc1ccccc1)C(=O)OC)C.O
• 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: 10.912 ± 0.002 Å
• b: 10.976 ± 0.002 Å
• c: 14.678 ± 0.004 Å
• α: 95.878 ± 0.004°
• β: 94.691 ± 0.004°
• γ: 94.388 ± 0.005°
• Cell volume: 1736.5 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No