Information card for entry 4078615

Structure parameters

• Formula: C16 H16 Fe0 Mn N O5
• Calculated formula: C16 H16 Mn N O5
• SMILES: [Mn]1234(C#[O])([cH]5[c]62[c]1(CCC(CCC(=O)N)(C6=O)C)[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Sandwich and Half-Sandwich Derivatives of Platensimycin: Synthesis and Biological Evaluation
• Authors of publication: Patra, Malay; Gasser, Gilles; Wenzel, Michaela; Merz, Klaus; Bandow, Julia E.; Metzler-Nolte, Nils
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5760
• a: 7.996 ± 0.004 Å
• b: 23.664 ± 0.011 Å
• c: 9.514 ± 0.005 Å
• α: 90°
• β: 113.75 ± 0.005°
• γ: 90°
• Cell volume: 1647.8 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No