Information card for entry 4119349

Structure parameters

• Formula: C39 H54 Cl2 N6 O2 Pt S2
• Calculated formula: C39 H54 Cl2 N6 O2 Pt S2
• SMILES: [Pt](Cl)(Cl)([NH2]c1ccc(C2(c3[nH]c(cc3)C(c3[nH]c(C(C)(C)c4[nH]c(C(C)(C)c5[nH]c2cc5)cc4)cc3)(C)C)C)cc1)[S](=O)(C)C.S(=O)(C)C.N#CC
• Title of publication: Drug Delivery with a Calixpyrrole-trans-Pt(II) Complex
• Authors of publication: Grazia Cafeo; Grazia Carbotti; Angela Cuzzola; Marina Fabbi; Silvano Ferrini; Franz H. Kohnke; Georgia Papanikolaou; Maria Rosaria Plutino; Camillo Rosano; Andrew J. P. White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2544 - 2551
• a: 13.52737 ± 0.00015 Å
• b: 17.6421 ± 0.0002 Å
• c: 18.1903 ± 0.0002 Å
• α: 90°
• β: 99.5309 ± 0.0011°
• γ: 90°
• Cell volume: 4281.21 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No