Information card for entry 7009759

Structure parameters

• Formula: C40 H58 Cl6 N4 Ni O8 S
• Calculated formula: C38 H56 N4 Ni O8 S
• SMILES: c12c(C[NH+]3CCOCC3)cc(cc2C=[N]2[Ni]3(O1)[N]([C@H]1[C@H]2CCCC1)=Cc1cc(cc(c1O3)C[NH+]1CCOCC1)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])[O-].c12c(C[NH+]3CCOCC3)cc(cc2C=[N]2[Ni]3(O1)[N]([C@@H]1[C@@H]2CCCC1)=Cc1cc(cc(c1O3)C[NH+]1CCOCC1)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])[O-]
• Title of publication: Supramolecular assemblies from ditopic ligands and transition metal salts †
• Authors of publication: Miller, Hamish A.; Laing, Norman; Parsons, Simon; Parkin, Andrew; Tasker, Peter A.; White, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3773
• a: 11.108 ± 0.005 Å
• b: 14.319 ± 0.007 Å
• c: 16.23 ± 0.011 Å
• α: 99.26 ± 0.03°
• β: 107.95 ± 0.03°
• γ: 98.71 ± 0.03°
• Cell volume: 2368 ± 2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 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: 0.1724
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2884
• Weighted residual factors for all reflections included in the refinement: 0.3271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No