Information card for entry 7027137

Structure parameters

• Formula: C34 H33 N6 O2.5 S2 Zn
• Calculated formula: C34 H32 N6 O2.5 S2 Zn
• SMILES: [Zn](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: 49.218 ± 0.004 Å
• b: 8.146 ± 0.001 Å
• c: 17.146 ± 0.001 Å
• α: 90°
• β: 104.92°
• γ: 90°
• Cell volume: 6642.6 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0701
• Goodness-of-fit parameter for all reflections: 0.881
• Goodness-of-fit parameter for significantly intense reflections: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No