Information card for entry 1548388

Structure parameters

• Common name: [Co3(dpa)4(MeCN)2][As2(tart)2] acetonitrile solvate
• Formula: C56 H48 As2 Co3 N16 O12
• Calculated formula: C56 H48 As2 Co3 N16 O12
• SMILES: [As]123OC(=O)[C@@H](O1)[C@@H]1O[As]4(OC1=O)OC(=O)[C@@H](O4)[C@H](O3)C(=O)O2.[Co]1234([Co]5678[Co]([n]9ccccc9N5c5[n]1cccc5)([n]1c(N7c5[n]4cccc5)cccc1)([n]1ccccc1N6c1[n]3cccc1)([n]1ccccc1N8c1[n]2cccc1)[N]#CC)[N]#CC.N#CC.N#CC.[As]123OC(=O)[C@H](O1)[C@H]1O[As]4(OC1=O)OC(=O)[C@H](O4)[C@@H](O3)C(=O)O2.[Co]1234([Co]5678[Co]([n]9ccccc9N5c5[n]1cccc5)([n]1c(N7c5[n]4cccc5)cccc1)([n]1ccccc1N6c1[n]3cccc1)([n]1ccccc1N8c1[n]2cccc1)[N]#CC)[N]#CC.N#CC.N#CC
• Title of publication: Enantiomeric resolution and X-ray optical activity of a tricobalt extended metal atom chain.
• Authors of publication: Srinivasan, Anandi; Cortijo, Miguel; Bulicanu, Vladimir; Naim, Ahmad; Clérac, Rodolphe; Sainctavit, Philippe; Rogalev, Andrei; Wilhelm, Fabrice; Rosa, Patrick; Hillard, Elizabeth A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1136 - 1143
• a: 17.794 ± 0.004 Å
• b: 19.121 ± 0.004 Å
• c: 19.042 ± 0.004 Å
• α: 90°
• β: 116.941 ± 0.015°
• γ: 90°
• Cell volume: 5776 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No