Information card for entry 4315672

Structure parameters

• Formula: C23 H50 N12 O15 Zn2
• Calculated formula: C23 H50 N12 O15 Zn2
• SMILES: [Zn]123([N]4(CC[NH]1CC[NH]2CC[NH]3CC4)C[C@H]1[C@H](C[N]23[Zn]45([NH](CC2)CC[NH]4CC[NH]5CC3)ON(=O)=O)OC(O1)(C)C)ON(=O)=O.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Molecular Recognition of Inositol 1,4,5-Trisphosphate and Model Compounds in Aqueous Solution by Ditopic Zn2+ Complexes Containing Chiral Linkers
• Authors of publication: Masanori Kitamura; Hiroyuki Nishimoto; Keita Aoki; Masato Tsukamoto; Shin Aoki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5316 - 5327
• a: 8.8633 ± 0.0018 Å
• b: 12.378 ± 0.003 Å
• c: 31.719 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3479.9 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No