Information card for entry 7713752

Structure parameters

• Formula: C28.5 H33 B2 Fe N7 O2.5
• Calculated formula: C28.5 H33 B2 Fe N7 O2.5
• Title of publication: Synergetic Spin Singlet-Quintet Switching and Luminescence in mononuclear Fe(II) 1,3,4-Oxadiazole Tetradentate Chelates with NCBH3 Co-ligand
• Authors of publication: Sundaresan, Sriram; Becker, Jens-Georg; Eppelsheimer, Julian; Sedykh, Alexander E.; Carrella, Luca; Müller-Buschbaum, Klaus; Rentschler, Eva
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 26.0632 ± 0.0007 Å
• b: 10.5691 ± 0.0002 Å
• c: 21.3067 ± 0.0006 Å
• α: 90°
• β: 96.182 ± 0.002°
• γ: 90°
• Cell volume: 5835.1 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0571
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No