Information card for entry 7102775

Structure parameters

• Formula: C21 H20 Cd Cl2 N6 O8 S2
• Calculated formula: C21 H20 Cd Cl2 N6 O8 S2
• SMILES: [Cd]123([n]4c(scc4C)c4[n]1c1c(NC(C)(C)Nc5c1[n]2c(cc5)c1[n]3c(cs1)C)cc4)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Metal-specific allosteric activation and deactivation of a diamine
• Authors of publication: Clayton, Hayley J.; Harding, Lindsay P.; Irvine, John P.; Jeffery, John C.; Riis-Johannessen, T.; Laws, Andrew P.; Rice, Craig R.; Whitehead, Martina
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 108 - 110
• a: 8.9198 ± 0.0003 Å
• b: 11.5523 ± 0.0004 Å
• c: 13.7786 ± 0.0005 Å
• α: 96.685 ± 0.002°
• β: 104.617 ± 0.002°
• γ: 105.987 ± 0.002°
• Cell volume: 1294.07 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No