Information card for entry 7116400

Structure parameters

• Formula: C168 H192 Cl8 Fe4 N36 O32
• Calculated formula: C168 H192 Cl8 Fe4 N36 O31.333
• Title of publication: Chiral tetrahedral iron(II) cages: diastereoselective subcomponent self-assembly, structure interconversion and spin-crossover properties
• Authors of publication: Dong-Hong Ren; Dan Qiu; Chun-Yan Pang; Zaijun Li; Zhi-Guo Gu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 788
• a: 30.825 ± 0.008 Å
• b: 30.825 ± 0.008 Å
• c: 22.939 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18876 ± 11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.1395
• Weighted residual factors for significantly intense reflections: 0.3552
• Weighted residual factors for all reflections included in the refinement: 0.3745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No