Information card for entry 4502085

Structure parameters

• Common name: meso-5,7,7,12,12,14-hexamethyl-1,4,8,11- tetraaza- cyclotetradecane bis(salicylate)
• Chemical name: meso-5,7,7,12,12,14-hexamethyl-1,4,8,11- tetraaza- cyclotetradecane bis(2-hydroxybenzoate)
• Formula: C30 H48 N4 O6
• Calculated formula: C30 H48 N4 O6
• SMILES: C(=O)(c1c(cccc1)O)[O-].C1[NH2+]C(C[C@H](NCC[NH2+]C(C[C@@H](NC1)C)(C)C)C)(C)C.C(=O)(c1c(cccc1)O)[O-]
• Title of publication: Structural Study of Salicylic Acid Salts of a Series of Azacycles and Azacrown Ethers†
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Basok, Stepan S.; Lyssenko, Konstantin A.; Zaworotko, Michael J.; Kravtsov, Victor Ch.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5210
• a: 7.7185 ± 0.0007 Å
• b: 18.8796 ± 0.0017 Å
• c: 10.3126 ± 0.0009 Å
• α: 90°
• β: 92.642 ± 0.002°
• γ: 90°
• Cell volume: 1501.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No