Information card for entry 2012201

Structure parameters

• Formula: C24 H62 Cl2 Cu N6 O10
• Calculated formula: C24 H62 Cl2 Cu N6 O10
• SMILES: [C@@H]12CCCC[C@H]1[N]13[Cu]456([NH]2[C@@H](CC[N]5([C@@H]2[C@H](CCCC2)[NH]4[C@H](CC1)C)CC(N)=[O]6)C)[O]=C(N)C3.[Cl-].O.O.O.O.[Cl-].O.O.O.O
• Title of publication: [2,13-Bis(acetamido)-5,16-dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane]copper(II) dichloride octahydrate
• Authors of publication: Choi, Ki-Young; Kim, Yong-Son; Choo, Geum-Hong; Kim, Jin-Gyu; Suh, Il-Hwan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1014 - 1015
• a: 11.21 ± 0.004 Å
• b: 17.709 ± 0.003 Å
• c: 9.2126 ± 0.0016 Å
• α: 90°
• β: 107.423 ± 0.019°
• γ: 90°
• Cell volume: 1745 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes