Information card for entry 4502409

Structure parameters

• Formula: C24 H24 N4 O9
• Calculated formula: C24 H24 N4 O9
• SMILES: c1(ccc(cc1)N(=O)=O)OCCN(CCOc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)N(=O)=O
• Title of publication: Conformational Polymorphism of a Simple Tripodal Podand Bearing Nitro Functionality
• Authors of publication: Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 754
• a: 10.5408 ± 0.0006 Å
• b: 19.9111 ± 0.0012 Å
• c: 11.8327 ± 0.0008 Å
• α: 90°
• β: 105.594 ± 0.003°
• γ: 90°
• Cell volume: 2392 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No