Information card for entry 2007069

Structure parameters

• Chemical name: Rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraaza- cyclotetradecane Hydrochloride Trihydrate
• Formula: C16 H44 Cl2 N4 O3
• Calculated formula: C16 H44 Cl2 N4 O3
• SMILES: C1[C@@H](NCC[NH2+]C(C[C@@H](NCC[NH2+]C1(C)C)C)(C)C)C.[Cl-].O.O.[Cl-].O.C1[C@H](NCC[NH2+]C(C[C@H](NCC[NH2+]C1(C)C)C)(C)C)C.[Cl-].O.O.[Cl-].O
• Title of publication: Inclusion Complex of <i>rac</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane with Hydrochloride and Water
• Authors of publication: Simonov, Yurii A.; Bocelli, Gabriele; Fonari, Marina S.; Ganin, Edward V.; Popkov, Yurii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 433 - 436
• a: 18.123 ± 0.004 Å
• b: 7.924 ± 0.002 Å
• c: 17.732 ± 0.004 Å
• α: 90°
• β: 111.11 ± 0.03°
• γ: 90°
• Cell volume: 2375.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.0951
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.024
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No