Information card for entry 4304602

Structure parameters

• Formula: C42 H67 Cl4 Co2 N11 O14
• Calculated formula: C42 H63 Cl4 Co2 N11 O14
• SMILES: [Co]1234[Cl][Co]567[N]89CC[NH]5Cc5ccc(cc5)C[NH]2CC[N]1(CC[NH]3Cc1ccc(cc1)C[NH]6CC8)CC[NH]4Cc1ccc(C[NH]7CC9)cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.N#CC.N#CC.C(#N)C.O.O
• Title of publication: Anion Recognition of Chloride and Bromide by a Rigid Dicobalt(II) Cryptate
• Authors of publication: Jia-Mei Chen; Xiao-Mei Zhuang; Li-Zi Yang; Long Jiang; Xiao-Long Feng; Tong-Bu Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3158 - 3165
• a: 13.0784 ± 0.0014 Å
• b: 13.9894 ± 0.0015 Å
• c: 15.6486 ± 0.0017 Å
• α: 87.556 ± 0.002°
• β: 66.632 ± 0.002°
• γ: 81.95 ± 0.002°
• Cell volume: 2602.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No