Information card for entry 2102195

Structure parameters

• Chemical name: meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒3,5- dinitrobenzoic acid(1/2)
• Formula: C30 H44 N8 O12
• Calculated formula: C30 H44 N8 O12
• SMILES: C1C[NH2+]C(C[C@@H](C)NCC[NH2+]C(C[C@@H](N1)C)(C)C)(C)C.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.N(=O)(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-]
• Title of publication: Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1054 - 1062
• a: 8.7336 ± 0.0003 Å
• b: 10.9388 ± 0.0003 Å
• c: 11.0284 ± 0.0003 Å
• α: 114.58 ± 0.0017°
• β: 91.966 ± 0.0018°
• γ: 111.674 ± 0.0018°
• Cell volume: 868.09 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No