Information card for entry 4074056

Structure parameters

• Formula: C22 H20 Cl2 N3 O Pt S
• Calculated formula: C22 H20 Cl2 N3 O Pt S
• SMILES: [Pt](Cl)(=C1N(C(=NN1c1ccccc1)c1ccccc1)c1ccccc1)(Cl)[S](=O)(C)C
• Title of publication: Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes
• Authors of publication: Fantasia, Serena; Petersen, Jeffrey L.; Jacobsen, Heiko; Cavallo, Luigi; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 5880
• a: 29.6172 ± 0.0015 Å
• b: 9.6056 ± 0.0005 Å
• c: 16.3161 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4641.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No