Information card for entry 7717045

Structure parameters

• Formula: C36 H102 Cl6 Fe Mo6 N18 O48 Zr
• Calculated formula: C36 H102 Cl6 Fe Mo6 N18 O48 Zr
• Title of publication: Controlling the symmetry of hexamonodentate 3d-transition metal complexes through symmetry propagation from high-symmetry Ti–Mo and Zr–Mo clusters via hydrogen-bonding interactions
• Authors of publication: Mitsuhashi, Ryoji; Imai, Yuya; Sugiarto, Sugiarto; Sakiyama, Hiroshi; Kikukawa, Yuji; Hayashi, Yoshihito
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 21.8319 ± 0.0004 Å
• b: 21.8319 ± 0.0004 Å
• c: 14.7616 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6093.2 ± 0.2 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 8
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No