Information card for entry 7023302

Structure parameters

• Formula: C32 H36 B2 Cl18 N14 Pd S6
• Calculated formula: C32 H36 B2 Cl18 N14 Pd S6
• SMILES: C12N([B](N3C(N(C=C3)C)=[S][Pd]3([S]=2)[S]=C2N([B](N4C(N(C=C4)C)=[S]3)(N3C(=S)N(C=C3)C)C#N)C=CN2C)(N2C(=S)N(C=C2)C)C#N)C=CN1C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Homoleptic 'sandwich' complexes of substituted tris(methimazolyl)borate ligands with ruthenium, rhodium and palladium.
• Authors of publication: Bailey, Philip J.; Bell, Nicola L.; Nichol, Gary S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11281 - 11294
• a: 15.2678 ± 0.0005 Å
• b: 11.8506 ± 0.0004 Å
• c: 17.0134 ± 0.0008 Å
• α: 90°
• β: 92.756 ± 0.004°
• γ: 90°
• Cell volume: 3074.7 ± 0.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0843
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No