Information card for entry 7048107

Structure parameters

• Formula: C44 H42 Br2 Co3 N12 O
• Calculated formula: C44 H42 Br2 Co3 N12 O
• Title of publication: Temperature dependence of the spin state and geometry in tricobalt paddlewheel complexes with halide axial ligands.
• Authors of publication: Srinivasan, Anandi; Wang, Xiaoping; Clérac, Rodolphe; Rouzières, Mathieu; Falvello, Larry R.; McGrady, John E.; Hillard, Elizabeth A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 46
• Pages of publication: 16798 - 16806
• a: 16.1914 ± 0.0013 Å
• b: 15.9355 ± 0.0012 Å
• c: 17.2266 ± 0.0014 Å
• α: 90°
• β: 99.293 ± 0.004°
• γ: 90°
• Cell volume: 4386.4 ± 0.6 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No