Information card for entry 7110841

Structure parameters

• Formula: C48 H54 N12 O12 Zn3
• Calculated formula: C48 H54 N12 O12 Zn3
• SMILES: [Zn]1([n]2ccn(c2)Cc2cc3Cn4cc[n](c4)[Zn]([n]4ccn(c4)Cc4cc(Cn5cc[n](c5)[Zn]([n]5ccn(c5)Cc(c2)c3)(OC(=O)C)OC(=O)C)cc(Cn2cc[n]1c2)c4)(OC(=O)C)OC(=O)C)(OC(=O)C)OC(=O)C
• Title of publication: The first X-ray structurally characterized M3L2 cage-like complex with tetrahedral metal centres and its encapsulation of a neutral guest molecule
• Authors of publication: Liu, Hong-Ke; Sun, Wei-Yin; Ma, De-Jian; Tang, Wen-Xia; Yu, Kai-Bei
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 591
• a: 17.661 ± 0.002 Å
• b: 17.661 ± 0.002 Å
• c: 20.722 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5597.5 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.3411
• Weighted residual factors for significantly intense reflections: 0.1641
• Goodness-of-fit parameter for all reflections: 0.811
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No