Information card for entry 7026926

Structure parameters

• Formula: C22 H32 Cl2 N4 O9
• Calculated formula: C22 H32 Cl2 N4 O9
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N12CC[NH2+]CCN(CC[NH2+]CC1)Cc1c(Oc3c(C2)cccc3)cccc1
• 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: 12.2267 ± 0.0009 Å
• b: 13.5562 ± 0.0009 Å
• c: 15.544 ± 0.001 Å
• α: 90°
• β: 95.713 ± 0.007°
• γ: 90°
• Cell volume: 2563.6 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.1585
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No