Information card for entry 2101957

Structure parameters

• Chemical name: meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane‒terephthalic acid‒water (1/1/6)
• Formula: C24 H54 N4 O10
• Calculated formula: C24 H54 N4 O10
• SMILES: C1CNC(C[C@@H](C)[NH2+]CCNC(C[C@@H]([NH2+]1)C)(C)C)(C)C.O.O.O.c1(C(=O)[O-])ccc(cc1)C(=O)[O-].O.O.O
• Title of publication: Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts <i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane‒terephthalic acid‒water (1/1/4) and (1/1/6)
• Authors of publication: Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 85 - 93
• a: 8.1772 ± 0.0003 Å
• b: 12.3974 ± 0.0004 Å
• c: 16.8804 ± 0.0005 Å
• α: 90°
• β: 116.231 ± 0.002°
• γ: 90°
• Cell volume: 1535.04 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes