Information card for entry 1550523

Structure parameters

• Chemical name: Mn9-lipoate Lambda-Lambda enantiomer
• Formula: C78 H102 Cl Mn9 N6 O28 S6
• Calculated formula: C78 H102 Cl Mn9 N6 O28 S6
• Title of publication: Molecular multifunctionality preservation upon surface deposition for a chiral Single-Molecule Magnet
• Authors of publication: Mitcov, Dmitri; Pedersen, Anders Hjordt; Ceccato, Marcel; Gelardi, Rikke Munch; Hassenkam, Tue; Konstantatos, Andreas; Reinholdt, Anders; Sørensen, Mikkel A.; Thulstrup, Peter Waaben Waaben; Vinum, Morten Gotthold; Wilhelm, Fabrice; Rogalev, Andrei; Wernsdorfer, Wolfgang; Brechin, Euan K.; Piligkos, Stergios
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.3925 ± 0.0003 Å
• b: 25.1226 ± 0.0008 Å
• c: 27.0041 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9085.6 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No