Information card for entry 7027138

Structure parameters

• Formula: C34 H33 Cd N6 O2.5 S2
• Calculated formula: C34 H32 Cd N6 O2.5 S2
• SMILES: [Cd](Sc1ccccc1NC(=O)c1ccccc1)(Sc1ccccc1NC(=O)c1ccccc1)([n]1ccn(c1)C)[n]1ccn(c1)C.O
• Title of publication: Structure and characterization of novel zinc(II) and cadmium(II) complexes with 2-(benzoylamino)benzenethiolate and 1-methylimidazole. NH · · · S Hydrogen bonding in metal complexes with a S2N2 binding site
• Authors of publication: Sun, Wei-Yin; Zhang, Li; Yu, Kai-Bei
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 5
• Pages of publication: 795
• a: 49.911 ± 0.005 Å
• b: 8.166 ± 0.001 Å
• c: 17.272 ± 0.002 Å
• α: 90°
• β: 105.26 ± 0.01°
• γ: 90°
• Cell volume: 6791.4 ± 1.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.0604
• Goodness-of-fit parameter for all reflections: 0.869
• Goodness-of-fit parameter for significantly intense reflections: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No