Information card for entry 7020247

Structure parameters

• Formula: C7 H19 N3 O3 Pd S
• Calculated formula: C7 H19 N3 O3 Pd S
• SMILES: [Pd]12(SC([C@@H]([NH2]1)C(=O)[O-])(C)C)[NH2]CC[NH2]2.O
• Title of publication: Conversion of D-penicillaminato trinuclear to mononuclear palladium(II) structure by diamine ligands: remarkable enantioselectivity toward racemic 1,2-cyclohexanediamine.
• Authors of publication: Yoshinari, Nobuto; Nagao, Yoshinori; Yokoi, Anzu; Igashira-Kamiyama, Asako; Konno, Takumi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11259 - 11262
• a: 25.793 ± 0.014 Å
• b: 5.976 ± 0.002 Å
• c: 19.844 ± 0.008 Å
• α: 90°
• β: 123.24 ± 0.016°
• γ: 90°
• Cell volume: 2558 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No