Information card for entry 4502410

Structure parameters

• Formula: C24 H24 N4 O9
• Calculated formula: C24 H24 N4 O9
• SMILES: N(CCOc1ccc(cc1)N(=O)=O)(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: 23.1068 ± 0.0015 Å
• b: 23.107 Å
• c: 4.6074 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No