Information card for entry 4502723

Structure parameters

• Formula: C19 H15 N3 O8
• Calculated formula: C19 H15 N3 O8
• SMILES: O=C(OC)c1c(nc(c(c1C#Cc1cc(N(=O)=O)cc(N(=O)=O)c1)C(=O)OC)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: 7.958 ± 0.002 Å
• b: 10.806 ± 0.003 Å
• c: 12.466 ± 0.004 Å
• α: 65.205 ± 0.005°
• β: 72.708 ± 0.005°
• γ: 88.913 ± 0.005°
• Cell volume: 922.3 ± 0.5 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: 0.1183
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No