Information card for entry 4332001

Structure parameters

• Common name: (fac-BQA)PtMe2I
• Chemical name: (fac-BQA)PtMe2I
• Formula: C20 H18 I N3 Pt
• Calculated formula: C20 H18 I N3 Pt
• SMILES: [Pt]12(I)([n]3cccc4cccc(N1c1cccc5ccc[n]2c15)c34)(C)C
• Title of publication: Unexpected Photoisomerization of a Pincer-type Amido Ligand Leads to Facial Coordination at Pt(IV)
• Authors of publication: Harkins, Seth B.; Peters, Jonas C.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4316 - 4318
• a: 7.9108 ± 0.0008 Å
• b: 15.9623 ± 0.0016 Å
• c: 14.5739 ± 0.0015 Å
• α: 90°
• β: 90.771 ± 0.002°
• γ: 90°
• Cell volume: 1840.1 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.0234
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No