Information card for entry 7243997

Structure parameters

• Formula: C34 H41 Co F3 N5 O12 S
• Calculated formula: C34 H41 Co F3 N5 O12 S
• SMILES: [Co]1234([n]5c(C(C)(c6[n]1cccc6)c1[n]2cccc1)cc(cc5C(C)(c1[n]3cccc1)c1[n]4cccc1)C(=O)[O-])O.CC(=O)C.C(F)(F)(F)S(=O)(=O)[O-].O.O.O.O.O
• Title of publication: Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines
• Authors of publication: Melvin, Marissa K.; Skelton, Brian W.; Eggers, Paul K.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 57 - 69
• a: 16.733 ± 0.0005 Å
• b: 12.1818 ± 0.0003 Å
• c: 17.9613 ± 0.0005 Å
• α: 90°
• β: 91 ± 0.002°
• γ: 90°
• Cell volume: 3660.64 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No