Information card for entry 7053813

Structure parameters

• Formula: C32 H24 Co F6 N6 O9 S2
• Calculated formula: C32 H20 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.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=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: 9.57 ± 0.0004 Å
• b: 14.351 ± 0.0009 Å
• c: 14.954 ± 0.0008 Å
• α: 75.456 ± 0.004°
• β: 71.982 ± 0.004°
• γ: 72.274 ± 0.002°
• Cell volume: 1832.19 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1292
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2661
• Weighted residual factors for all reflections included in the refinement: 0.3108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No