Information card for entry 7001132

Structure parameters

• Formula: C17 H5 F12 N4 Ni O4 S2
• Calculated formula: C17 H5 F12 N4 Ni O4 S2
• Title of publication: Manipulating the crystal packing of pyDTDA radical ligand coordination complexes with Mn(ii) and Ni(ii)
• Authors of publication: Hearns, Nigel G. R.; Clérac, Rodolphe; Jennings, Michael; Preuss, Kathryn E.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3193 - 3203
• a: 16.144 ± 0.004 Å
• b: 8.39 ± 0.002 Å
• c: 17.496 ± 0.004 Å
• α: 90°
• β: 103.874 ± 0.01°
• γ: 90°
• Cell volume: 2300.7 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1608
• Residual factor for significantly intense reflections: 0.1317
• Weighted residual factors for significantly intense reflections: 0.2843
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No