Information card for entry 2014333

Structure parameters

• Common name: Bis(azonia-12-crown-4) bis(4-aminobenzoate) trihydrate
• Chemical name: bis(1,4,7-trioxa-10-azoniacyclododecane) bis(4-aminobenzoate) trihydrate
• Formula: C30 H54 N4 O13
• Calculated formula: C30 H54 N4 O13
• SMILES: O=C([O-])c1ccc(N)cc1.O1CC[NH2+]CCOCCOCC1.O.O
• Title of publication: Hierarchy of hydrogen bonding in bis(1,4,7-trioxa-10-azoniacyclododecane) bis(4-aminobenzoate) trihydrate
• Authors of publication: Basok, Stepan S.; Bocelli, Gabriele; Fonari, Marina S.; Ganin, Eduard V.; Simonov, Yurii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o50 - o52
• a: 12.541 ± 0.003 Å
• b: 9.5315 ± 0.0019 Å
• c: 15.989 ± 0.003 Å
• α: 90°
• β: 110.91 ± 0.03°
• γ: 90°
• Cell volume: 1785.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No