Information card for entry 7212651

Structure parameters

• Chemical name: [Cu3(OX1)2(MeCN)3](ClO4)3
• Formula: C36 H39 Cl3 Cu3 N9 O18
• Calculated formula: C36 H39 Cl3 Cu3 N9 O18
• SMILES: c1c2C3=[N](CCO3)[Cu]([N]#CC)[N]3=C(c4cc5cc(c4)C4=[N](CCO4)[Cu]([N]4=C(c(cc1C1=[N](CCO1)[Cu]([N]1=C5OCC1)[N]#CC)c2)OCC4)[N]#CC)OCC3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Metal–organic frameworks with oxazoline-containing tripodal ligand: structure changes via reaction medium and metal-to-ligand ratio
• Authors of publication: Huang, Yong-Qing; Shen, Zhong-Liang; Zhou, Xia-Ying; Okamura, Taka-aki; Su, Zhi; Fan, Jian; Sun, Wei-Yin; Yu, Jin-Quan; Ueyama, Norikazu
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4328
• a: 23.752 ± 0.002 Å
• b: 23.752 Å
• c: 14.2281 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6951.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No