Information card for entry 4348644

Structure parameters

• Formula: C48 H38 Cl2 P2 Pt S
• Calculated formula: C48 H38 Cl2 P2 Pt S
• SMILES: [Pt]12([P](c3ccccc3)(c3ccccc3)CCC[P]1(c1ccccc1)c1ccccc1)C#Cc1ccccc1c1sc(cc1)c1ccccc1C#C2.ClCCl
• Title of publication: Dual-Emissive Platinum(II) Metallacycles with Thiophene-Containing Bisacetylide Ligands.
• Authors of publication: Cao, Yang; Wolf, Michael O.; Patrick, Brian O.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8985 - 8993
• a: 16.6719 ± 0.0013 Å
• b: 20.041 ± 0.0014 Å
• c: 25.0314 ± 0.0018 Å
• α: 90°
• β: 105.168 ± 0.003°
• γ: 90°
• Cell volume: 8072.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No