Information card for entry 7102776

Structure parameters

• Formula: C44 H44 Cd2 Cl4 N16 O16 S4
• Calculated formula: C44 H44 Cd2 Cl4 N16 O16 S4
• SMILES: c12c3ccc(c4[n]3[Cd]3([n]1c(cs2)C)([n]1c(c2ccc(c([n]32)c2c(ccc3c5[n](c(cs5)C)[Cd]5([n]6c(c7ccc(c4[n]57)N)scc6C)([n]23)([N]#CC)OCl(=O)(=O)=O)N)N)scc1C)([N]#CC)OCl(=O)(=O)=O)N.C(#N)C.Cl(=O)(=O)(=O)[O-].C(#N)C.Cl(=O)(=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: 22.217 ± 0.004 Å
• b: 11.429 ± 0.002 Å
• c: 23.837 ± 0.005 Å
• α: 90°
• β: 112.17 ± 0.03°
• γ: 90°
• Cell volume: 5605.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No