Information card for entry 7052146

Structure parameters

• Common name: 1,7-dioxa-4,10-diazoniacyclododecane bis(4-aminobenzoate) dihydrate
• Chemical name: 1,7-dioxa-4,10-diazoniacyclododecane bis(4-aminobenzoate) dihydrate
• Formula: C22 H36 N4 O8
• Calculated formula: C22 H36 N4 O8
• SMILES: O=C([O-])c1ccc(N)cc1.[O-]C(=O)c1ccc(N)cc1.O1CC[NH2+]CCOCC[NH2+]CC1.O.O
• Title of publication: Supramolecular associates of para-aminobenzoic acid with N- and N,O-heterocyclic molecules
• Authors of publication: Moulton, Brian; Luisi, Brian S.; Fonari, Marina S.; Basok, Stepan S.; Ganin, Eduard V.; Kravtsov, Victor Ch.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 561
• a: 10.9044 ± 0.0014 Å
• b: 9.9475 ± 0.0013 Å
• c: 12.1429 ± 0.0015 Å
• α: 90°
• β: 114.267 ± 0.002°
• γ: 90°
• Cell volume: 1200.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No