Information card for entry 1570016

Structure parameters

• Common name: NDI-Pt-Ptz
• Chemical name: NDI-Pt-Ptz
• Formula: C77 H105 N3 O4 P2 Pt S
• Calculated formula: C77 H105 N3 O4 P2 Pt S
• SMILES: [Pt]([P](CCCC)(CCCC)CCCC)([P](CCCC)(CCCC)CCCC)(C#Cc1c2C(=O)N(C(=O)c3c2c2c(cc3)C(=O)N(C(=O)c2c1)CCCCCCCC)CCCCCCCC)C#Cc1ccc(cc1)CN1c2ccccc2Sc2c1cccc2
• Title of publication: A stronger acceptor decreases the rates of charge transfer: ultrafast dynamics and on/off switching of charge separation in organometallic donor-bridge-acceptor systems.
• Authors of publication: Auty, Alexander J.; Scattergood, Paul A.; Keane, Theo; Cheng, Tao; Wu, Guanzhi; Carson, Heather; Shipp, James; Sadler, Andrew; Roseveare, Thomas; Sazanovich, Igor V.; Meijer, Anthony J. H. M.; Chekulaev, Dimitri; Elliot, Paul I. P.; Towrie, Mike; Weinstein, Julia A.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 11417 - 11428
• a: 9.6512 ± 0.0008 Å
• b: 19.553 ± 0.0012 Å
• c: 20.0708 ± 0.0007 Å
• α: 71.675 ± 0.004°
• β: 89.523 ± 0.004°
• γ: 88.863 ± 0.006°
• Cell volume: 3594.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.3157
• Weighted residual factors for all reflections included in the refinement: 0.3265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No