Information card for entry 7026929

Structure parameters

• Formula: C24 H31 Cu F12 N5 O P2
• Calculated formula: C24 H31 Cu F12 N5 O P2
• SMILES: [Cu]1234[N]56CC[NH]1CC[N]2(CC[NH]3CC5)Cc1c2[o]4c3c(C6)cccc3c2ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Proton and metal binding by cyclen-based highly rigid cryptands.
• Authors of publication: Bazzicalupi, Carla; Bencini, Andrea; Ciattini, Samuele; Denat, Franck; Désogère, Pauline; Goze, Christine; Matera, Irene; Valtancoli, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11643 - 11653
• a: 11.378 ± 0.0009 Å
• b: 19.19 ± 0.002 Å
• c: 13.479 ± 0.001 Å
• α: 90°
• β: 92.338 ± 0.007°
• γ: 90°
• Cell volume: 2940.6 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No