Information card for entry 4507361

Structure parameters

• Formula: C86 H132 N22 O22 P
• Calculated formula: C86 H132 N22 O22 P
• SMILES: P(=O)([O-])([O-])[O-].N(CCNC(=O)Nc1cc(ccc1)N(=O)=O)(CCNC(=O)Nc1cc(ccc1)N(=O)=O)CCNC(=O)Nc1cc(ccc1)N(=O)=O.N(CCNC(=O)Nc1cc(ccc1)N(=O)=O)(CCNC(=O)Nc1cc(ccc1)N(=O)=O)CCNC(=O)Nc1cccc(c1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Positional Isomeric Effect in Nitrophenyl Functionalized Tripodal Urea Receptors toward Binding and Encapsulation of Anions
• Authors of publication: Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 883
• a: 17.0817 ± 0.0009 Å
• b: 17.6519 ± 0.0009 Å
• c: 19.7271 ± 0.001 Å
• α: 70.11 ± 0.002°
• β: 80.692 ± 0.002°
• γ: 65.396 ± 0.002°
• Cell volume: 5084.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2423
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No