Information card for entry 4077941

Structure parameters

• Formula: C54 H79 N6 O14 P Pt3 S3
• Calculated formula: C54 H79 N6 O14 P Pt3 S3
• SMILES: [Pt]12([P](c3cc(S(=O)(=O)[O-])ccc3)(c3cc(S(=O)(=O)[O-])ccc3)c3cc(S(=O)(=O)[O-])ccc3)[N](Cc3c2c(ccc3)C[N]1(C)C)(C)C.[Pt]12([OH2])[N](Cc3c2c(ccc3)C[N]1(C)C)(C)C.[Pt]12([OH2])[N](Cc3c2c(ccc3)C[N]1(C)C)(C)C.O.O.O
• Title of publication: Coordination Chemistry in Water of a Free and a Lipase-Embedded Cationic NCN-Pincer Platinum Center with Neutral and Ionic Triarylphosphines
• Authors of publication: Wieczorek, Birgit; Snelders, Dennis J. M.; Dijkstra, Harm P.; Versluis, Kees; Lutz, Martin; Spek, Anthony L.; Egmond, Maarten R.; Klein Gebbink, Robertus J. M.; van Koten, Gerard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2810
• a: 11.1503 ± 0.0001 Å
• b: 12.3898 ± 0.0001 Å
• c: 23.9191 ± 0.0003 Å
• α: 92.8724 ± 0.0004°
• β: 90.6454 ± 0.0004°
• γ: 113.024 ± 0.0006°
• Cell volume: 3035.65 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No