Information card for entry 4344970

Structure parameters

• Formula: C58 H48 Ca2 Cl4 O12 Pt2 S8
• Calculated formula: C58 H48 Ca2 Cl4 O12 Pt2 S8
• SMILES: ClCCl.[Pt]123[S]=C([O]4[Ca](OC(=[S]2)c2ccccc2)(OC(=[S]3)c2ccccc2)(OC(=[S]1)c1ccccc1)([OH2])[O]1C(=[S][Pt]23[S]=C(O[Ca]41(OC(=[S]2)c1ccccc1)(OC(=[S]3)c1ccccc1)[OH2])c1ccccc1)c1ccccc1)c1ccccc1.O.ClCCl.O
• Title of publication: Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor Interactions.
• Authors of publication: Baddour, Frederick G.; Hyre, Ariel S.; Guillet, Jesse L.; Pascual, David; Lopez-de-Luzuriaga, José Maria; Alam, Todd M.; Bacon, Jeffrey W.; Doerrer, Linda H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 452 - 469
• a: 14.753 ± 0.0004 Å
• b: 11.3221 ± 0.0003 Å
• c: 19.1906 ± 0.0005 Å
• α: 90°
• β: 97.481 ± 0.001°
• γ: 90°
• Cell volume: 3178.22 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.025
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No