Information card for entry 4122955

Structure parameters

• Formula: C46 H90 B2 Fe2 N20 O9
• Calculated formula: C46 H86 B2 Fe2 N20 O9
• Title of publication: Thermochromic and Photoresponsive Cyanometalate Fe/Co Squares: Toward Control of the Electron Transfer Temperature.
• Authors of publication: Zhang, Yuan-Zhu; Ferko, Philip; Siretanu, Diana; Ababei, Rodica; Rath, Nigam P.; Shaw, Michael J.; Clérac, Rodolphe; Mathonière, Corine; Holmes, Stephen M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141119160917008
• a: 9.7165 ± 0.0001 Å
• b: 17.1804 ± 0.0002 Å
• c: 18.738 ± 0.0003 Å
• α: 90°
• β: 93.3752 ± 0.0006°
• γ: 90°
• Cell volume: 3122.57 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No