Information card for entry 4125826

Structure parameters

• Formula: C76 H79 P Pt S2
• Calculated formula: C62 H63 P Pt S2
• SMILES: [Pt]123(Sc4c(cc(cc4c4c(cc(cc4C)C)C)C(C)(C)C)c4ccc([cH]3[cH]24)c2c(S1)c(cc(c2)C(C)(C)C)c1c(cc(cc1C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Controlling Near-Infrared Chromophore Electronic Properties through Metal-Ligand Orbital Alignment.
• Authors of publication: Mews, Nicole M.; Berkefeld, Andreas; Hörner, Gerald; Schubert, Hartmut
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2808 - 2815
• a: 9.4324 ± 0.0004 Å
• b: 34.7348 ± 0.0014 Å
• c: 17.2141 ± 0.0007 Å
• α: 90°
• β: 91.997 ± 0.001°
• γ: 90°
• Cell volume: 5636.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No