Information card for entry 1562146

Structure parameters

• Formula: C36 H52 Cd2 N12 O14
• Calculated formula: C36 H52 Cd2 N12 O14
• SMILES: [Cd]123([n]4ccccc4C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1ccc[n]([Cd]24([n]5ccccc5C[NH]2[C@@H]2CCCC[C@H]2[NH]4Cc2ccc[n]3c2)(ON(=O)=O)ON(=O)=O)c1)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Five chiral Cd(II) complexes with dual chiral components: Effect of positional isomerism, luminescence and SHG response
• Authors of publication: Cheng, Lin; Wang, Jun; Yu, Hai-Yan; Zhang, Xiu-Ying; Gou, Shao-Hua; Fang, Lei
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2015
• Journal volume: 221
• Pages of publication: 85 - 94
• a: 9.906 ± 0.0019 Å
• b: 14.876 ± 0.003 Å
• c: 30.268 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4460.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No