Information card for entry 7001131

Structure parameters

• Formula: C17 H5 F12 Mn N4 O4 S2
• Calculated formula: C17 H5 F12 Mn N4 O4 S2
• SMILES: [Mn]123(N4C(=NSS4)c4[n]1ccc(c4)C#N)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F
• 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: 7.8158 ± 0.0004 Å
• b: 19.9593 ± 0.0015 Å
• c: 8.6633 ± 0.0007 Å
• α: 90°
• β: 116.07 ± 0.04°
• γ: 90°
• Cell volume: 1214 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No