Information card for entry 7052144

Structure parameters

• Common name: meso-(5S,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8- diazoniacyclotetradecane bis(4-aminobenzoate) hydrate
• Chemical name: meso-(5S,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane bis(4-aminobenzoate) hydrate
• Formula: C30 H52 N6 O5
• Calculated formula: C30 H52 N6 O5
• SMILES: C(=O)(c1ccc(cc1)N)[O-].C1N[C@H](C)CC([NH2+]CCN[C@@H](C)CC([NH2+]C1)(C)C)(C)C.O.C(=O)(c1ccc(cc1)N)[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: 19.0506 ± 0.0013 Å
• b: 12.12 ± 0.0009 Å
• c: 14.4397 ± 0.001 Å
• α: 90°
• β: 107.72 ± 0.001°
• γ: 90°
• Cell volume: 3175.8 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No