Information card for entry 7034586

Structure parameters

• Chemical name: 3bMeCN
• Formula: C45 H48 Cl F3 N6 O4 Pt S
• Calculated formula: C45 H48 Cl F3 N6 O4 Pt S
• SMILES: [Pt]12(C#Cc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)[n]3ccc(cc3c3cc(cc([n]13)c1cc(cc[n]21)C(C)(C)C)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Synthesis, characterization, photophysics, and anion binding properties of platinum(ii) acetylide complexes with urea group.
• Authors of publication: Zhang, Zhi-Hui; Liu, Jiewei; Wan, Li-Qi; Jiang, Fang-Ru; Lam, Chi-Keung; Ye, Bao-Hui; Qiao, Zhengping; Chao, Hsiu-Yi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 7785 - 7796
• a: 14.3112 ± 0.0008 Å
• b: 14.7141 ± 0.0007 Å
• c: 20.9907 ± 0.0008 Å
• α: 90°
• β: 95.457 ± 0.001°
• γ: 90°
• Cell volume: 4400.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No