Information card for entry 7028106

Structure parameters

• Formula: C10 H19 N2 O5 Re S2
• Calculated formula: C10 H19 N2 O5 Re S2
• SMILES: [Re]123(SC([C@@H]([NH2]2)C(=O)O1)(C)C)(SC([C@@H]([NH2]3)C(=O)O)(C)C)=O
• Title of publication: Preparation and structural studies of neutral oxorhenium(V) complexes with D-penicillamine methyl ester
• Authors of publication: Kirsch, Sylvia; Noll, Bernhard; Spies, Hartmut; Leibnitz, Peter; Scheller, Dieter; Krueger, Torsten; Johannsen, Bernd
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 3
• Pages of publication: 455
• a: 5.93 ± 0.004 Å
• b: 11.709 ± 0.004 Å
• c: 21.75 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1510.2 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.0754
• Goodness-of-fit parameter for all reflections: 1.131
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No