Information card for entry 4308592

Structure parameters

• Formula: C15 H20 Mo N2 O4 S
• Calculated formula: C15 H16 Mo N2 O4 S
• SMILES: [Mo]123456789(SC[C@@H]%10N1C(=O)CNC%10=O)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.O.O
• Title of publication: Interaction of Molybdocene Dichloride with Cysteine-Containing Peptides: Coordination, Regioselective Hydrolysis, and Intramolecular Aminolysis
• Authors of publication: Andrea Erxleben
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1082 - 1094
• a: 7.457 ± 0.001 Å
• b: 10.416 ± 0.001 Å
• c: 11.07 ± 0.001 Å
• α: 90°
• β: 109.63 ± 0.01°
• γ: 90°
• Cell volume: 809.86 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.0527
• Goodness-of-fit parameter for all reflections: 0.979
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No