Information card for entry 7053811

Structure parameters

• Formula: C32 H24 Co F6 N6 O9 S2
• Calculated formula: C32 Co F6 N6 O9 S2
• SMILES: [Co]1234([n]5ccccc5c5[n]1c(cc(O)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(O)c1)c1[n]4cccc1.O.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Polymorphism and “reverse” spin transition in the spin crossover system [Co(4-terpyridone)2](CF3SO3)2·1H2O
• Authors of publication: Agustí, Gloria; Bartual, Carlos; Martínez, Víctor; Muñoz-Lara, Francisco J.; Gaspar, Ana B.; Muñoz, M. Carmen; Real, José A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1262
• a: 9.08 ± 0.0002 Å
• b: 9.104 ± 0.0003 Å
• c: 21.15 ± 0.0007 Å
• α: 94.899 ± 0.003°
• β: 94.81 ± 0.002°
• γ: 91.322 ± 0.002°
• Cell volume: 1735.02 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.1575
• Weighted residual factors for significantly intense reflections: 0.4033
• Weighted residual factors for all reflections included in the refinement: 0.4406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No