Information card for entry 7710182

Structure parameters

• Formula: C174 H162 Cu3 F18 N42 O36 S6
• Calculated formula: C174 H162 Cu3 F18 N42 O36 S6
• Title of publication: A caged tris(2-pyridylmethyl)amine ligand equipped with a Ctriazole-H hydrogen bonding cavity.
• Authors of publication: Qiu, Gege; Diao, Donglin; Chaussy, Leo; Chevallier-Michaud, Sabine; Simaan, A. Jalila; Nava, Paola; Martinez, Alexandre; Colomban, Cedric
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.8182 ± 0.0001 Å
• b: 24.6077 ± 0.0003 Å
• c: 34.2051 ± 0.0004 Å
• α: 87.51 ± 0.001°
• β: 86.765 ± 0.001°
• γ: 81.936 ± 0.001°
• Cell volume: 11490.1 ± 0.2 ų
• Cell temperature: 203.01 ± 0.1 K
• Ambient diffraction temperature: 203.01 ± 0.1 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: 0.0696
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No