Information card for entry 2242152

Structure parameters

• Chemical name: 9,20-Dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.0^2,7^.0^13,18^]tricosane dihydrate
• Formula: C21 H44 N4 O2
• Calculated formula: C21 H44 N4 O2
• SMILES: N1[C@H]2CCCC[C@@H]2N2CN([C@@H](CC2)C)[C@@H]2CCCC[C@H]2NCC[C@@H]1C.O.O.N1[C@@H]2CCCC[C@H]2N2CN([C@H](CC2)C)[C@H]2CCCC[C@@H]2NCC[C@H]1C.O.O
• Title of publication: Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.0^2,7^.0^13,18^]tricosane dihydrate from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 387 - 389
• a: 8.387 ± 0.0017 Å
• b: 10.275 ± 0.002 Å
• c: 14.115 ± 0.003 Å
• α: 87.2 ± 0.03°
• β: 77.83 ± 0.03°
• γ: 72.31 ± 0.03°
• Cell volume: 1132.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes