Information card for entry 7201288

Structure parameters

• Formula: C74 H80 Co4 N16 O26
• Calculated formula: C74 H80 Co4 N16 O26
• SMILES: C12(c3[n](cccc3)[Co]345([O]2[Co]2([n]6c1cccc6)([n]1c(C(c6cccc[n]36)([O]52)OC)cccc1)([n]1ccc(cc1)c1cc[n](cc1)[Co]123([n]5c(C6(c7[n](cccc7)[Co]7([O]16)([n]1c(C(c6cccc[n]26)([O]37)OC)cccc1)([n]1ccc(c2cc[n]4cc2)cc1)OC)OC)cccc5)OC)OC)OC)OC.CO.N(=O)(=O)[O-].N(=O)(=O)[O-].CO.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Transforming the cube: a tetranuclear cobalt(II) cubane cluster and its transformation to a dimer of dimers
• Authors of publication: Katsenis, Athanassios D.; Inglis, Ross; Slawin, Alexandra M. Z.; Kessler, Vadim G.; Brechin, Euan K.; Papaefstathiou, Giannis S.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2117
• a: 13.463 ± 0.003 Å
• b: 14.09 ± 0.003 Å
• c: 21.268 ± 0.004 Å
• α: 90°
• β: 93.875 ± 0.009°
• γ: 90°
• Cell volume: 4025.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No