Information card for entry 7026925

Structure parameters

• Formula: C44 H64 Cl N8 O9.5
• Calculated formula: C44 H57 Cl N8 O9.5
• 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: 10.5 ± 0.0002 Å
• b: 23.3006 ± 0.0007 Å
• c: 19.3576 ± 0.0005 Å
• α: 90°
• β: 99.935 ± 0.003°
• γ: 90°
• Cell volume: 4664.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1841
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No