Information card for entry 7708411

Structure parameters

• Formula: C44 H63 Cl2 N9 Ni O8 S3
• Calculated formula: C44 H63 Cl2 N9 Ni O8 S3
• SMILES: [Ni]123([N]45CC[NH]3Cc3ccc(cc3)CSCCN(CCSCc3ccc(C[NH]2CC4)cc3)CCSCc2ccc(C[NH]1CC5)cc2)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: An Asymmetric Cryptand for the Site-Specific Coordination of 3d Metals in Multiple Oxidation States
• Authors of publication: Jökel, Julia; Nyßen, Frauke; Siegmund, Daniel; Apfel, Ulf-Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 10.705 ± 0.0002 Å
• b: 14.4139 ± 0.0003 Å
• c: 17.3426 ± 0.0003 Å
• α: 77.4312 ± 0.0016°
• β: 87.357 ± 0.0016°
• γ: 73.3222 ± 0.0016°
• Cell volume: 2501.6 ± 0.09 ų
• Cell temperature: 195 ± 130 K
• Ambient diffraction temperature: 195 ± 130 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: 0.0304
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No