Information card for entry 7111469

Structure parameters

• Formula: C164 H128 Cl16 Mn12 O52 S4
• Calculated formula: C164 H120 Cl16 Mn12 O52 S4
• Title of publication: Site-specific ligation of anthracene-1,8-dicarboxylates to an Mn12 core: a route to the controlled functionalisation of single-molecule magnets
• Authors of publication: Pacchioni, Mirko; Cornia, Andrea; Fabretti, Antonio C.; Zobbi, Laura; Bonacchi, Daniele; Caneschi, Andrea; Chastanet, Guillaume; Gatteschi, Dante; Sessoli, Roberta
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 22
• Pages of publication: 2604 - 2605
• a: 26.2604 ± 0.0012 Å
• b: 26.2604 ± 0.0012 Å
• c: 27.4733 ± 0.0013 Å
• α: 90 ± 0.0018°
• β: 90 ± 0.0017°
• γ: 90 ± 0.0017°
• Cell volume: 18945.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d :2
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.3157
• Weighted residual factors for all reflections included in the refinement: 0.3464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No