Information card for entry 4350238

Structure parameters

• Formula: C30 H32 Co I2 N6 O7
• Calculated formula: C30 H20 Co I2 N6 O7
• SMILES: [I-].[I-].[Co]1234([n]5ccccc5c5[n]2c(cc(O)c5)c2cccc[n]42)[n]2c(c4[n]3c(c3[n]1cccc3)cc(O)c4)cccc2.O.O.O.O.O
• Title of publication: Influence of the counterion and the solvent molecules in the spin crossover system [Co(4-terpyridone)2]Xp.nH2O.
• Authors of publication: Galet, Ana; Gaspar, Ana Belén; Muñoz, M Carmen; Real, José Antonio
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4413 - 4422
• a: 8.885 ± 0.0002 Å
• b: 21.96 ± 0.0005 Å
• c: 18.753 ± 0.0005 Å
• α: 90°
• β: 113.334 ± 0.001°
• γ: 90°
• Cell volume: 3359.72 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No