Information card for entry 4502721

Structure parameters

• Formula: C19 H15 N3 O2
• Calculated formula: C19 H15 N3 O2
• SMILES: O(c1cc(OC)cc(C#Cc2c(c(nc(c2C#N)C)C)C#N)c1)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: 8.5274 ± 0.0019 Å
• b: 10.012 ± 0.002 Å
• c: 10.543 ± 0.002 Å
• α: 115.248 ± 0.004°
• β: 91.868 ± 0.004°
• γ: 94.79 ± 0.004°
• Cell volume: 809 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No