Information card for entry 4303562

Structure parameters

• Formula: C11 H8 N O5 Re S
• Calculated formula: C11 H8 N O5 Re S
• SMILES: C(#[O])[Re]12([S](CC(=O)O1)Cc1[n]2cccc1)(C#[O])C#[O]
• Title of publication: Investigation of the Coordination Interactions of S-(Pyridin-2-ylmethyl)-l-Cysteine Ligands with M(CO)3+ (M = Re, 99mTc)
• Authors of publication: Haiyang He; Jennifer E. Morley; Brendan Twamley; Ryan H. Groeneman; Dejan-Krešimir Bučǎr; Leonard R. MacGillivray; Paul D. Benny
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10625 - 10634
• a: 7.2461 ± 0.0008 Å
• b: 9.3299 ± 0.001 Å
• c: 10.3539 ± 0.0011 Å
• α: 101.925 ± 0.005°
• β: 106.904 ± 0.005°
• γ: 101.832 ± 0.005°
• Cell volume: 628.45 ± 0.12 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No