Information card for entry 4079346

Structure parameters

• Formula: C10 H11 Cl Mn N O6
• Calculated formula: C10 H9 Cl Mn N O6
• SMILES: [Mn]1234(C#[O])(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)C(C(=O)O)[NH3+].O.[Cl-]
• Title of publication: Cyclopentadienyl-Based Amino Acids (Cp-aa) As Phenylalanine Analogues for Tumor Targeting: Syntheses and Biological Properties of [(Cp-aa)M(CO)3](M = Mn, Re,99mTc)
• Authors of publication: Sulieman, Samer; Can, Daniel; Mertens, John; N’Dongo, Harmel W. Peindy; Liu, Yu; Schmutz, Paul; Bauwens, Matthias; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6880
• a: 16.3857 ± 0.0006 Å
• b: 6.8796 ± 0.0003 Å
• c: 12.1386 ± 0.0005 Å
• α: 90°
• β: 109.105 ± 0.004°
• γ: 90°
• Cell volume: 1292.98 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No