Information card for entry 7031933

Structure parameters

• Chemical name: Crystal 1a
• Formula: C12 H18 B10 N2 Pt S2
• Calculated formula: C12 H18 B10 N2 Pt S2
• SMILES: [C]12345[C]678([BH]9%101[BH]1%112[BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)S[Pt]1([n]2c(c3cccc[n]13)cccc2)S5
• Title of publication: New Pt(II) diimine-dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation.
• Authors of publication: Pintus, Anna; Aragoni, M. Carla; Coles, Simon J.; Coles Née Huth, Susanne L; Isaia, Francesco; Lippolis, Vito; Musteti, Ana-Daniela; Teixidor, Francesc; Viñas, Clara; Arca, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13649 - 13660
• a: 6.905 ± 0.0001 Å
• b: 12.0442 ± 0.0003 Å
• c: 12.576 ± 0.0003 Å
• α: 69.846 ± 0.001°
• β: 76.718 ± 0.001°
• γ: 86.721 ± 0.001°
• Cell volume: 955.31 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No