Information card for entry 4301009

Structure parameters

• Formula: C68 H62 N4 O5 Pt S2
• Calculated formula: C68 H60 N4 O5 Pt S2
• SMILES: [Pt]1([n]2c(c3[n]1cccc3)cccc2)(Sc1c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1)Sc1c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1.O=C(C)C.O=C(C)C.O
• Title of publication: Effects of the Intramolecular NH...S Hydrogen Bond in Mononuclear Platinum(II) and Palladium(II) Complexes with 2,2'-Bipyridine and Benzenethiol Derivatives
• Authors of publication: Masahiro Kato; Taka-aki Okamura; Hitoshi Yamamoto; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1966 - 1972
• a: 16.522 ± 0.004 Å
• b: 19.518 ± 0.005 Å
• c: 17.644 ± 0.003 Å
• α: 90°
• β: 95.624 ± 0.009°
• γ: 90°
• Cell volume: 5662 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No