Information card for entry 4304604

Structure parameters

• Formula: C42 H65 Br Cl3 Co2 N11 O14
• Calculated formula: C42 H65 Br Cl3 Co2 N11 O14
• SMILES: [Br]1[Co]234[N]56CC[NH]2Cc2ccc(C[NH]7CC[N]89CC[NH](Cc%10ccc(cc%10)C[NH]3CC5)[Co]179[NH](CC8)Cc1ccc(cc1)C[NH]4CC6)cc2.C(#N)C.C(#N)C.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].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: 13.2069 ± 0.0014 Å
• b: 14.0364 ± 0.0015 Å
• c: 15.7383 ± 0.0017 Å
• α: 87.381 ± 0.002°
• β: 66.139 ± 0.002°
• γ: 82.061 ± 0.002°
• Cell volume: 2642.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No