Information card for entry 1568463

Structure parameters

• Formula: C37 H60 Cl2 O3 P2 Ru S2
• Calculated formula: C37 H60 Cl2 O3 P2 Ru S2
• SMILES: [RuH]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([O]=C(c2ccc(SC)cc2)C=C(O1)c1ccc(SC)cc1)C#[O].ClCCl
• Title of publication: Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs.
• Authors of publication: Mang, André; Rotthowe, Nils; Beltako, Katawoura; Linseis, Michael; Pauly, Fabian; Winter, Rainer F.
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5305 - 5316
• a: 9.9782 ± 0.0004 Å
• b: 12.4346 ± 0.0005 Å
• c: 17.8296 ± 0.0007 Å
• α: 73.003 ± 0.003°
• β: 80.029 ± 0.003°
• γ: 78.029 ± 0.003°
• Cell volume: 2054.55 ± 0.15 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: 0.0605
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No