Information card for entry 7049870

Structure parameters

• Formula: C26 H20 N4 O5 Re
• Calculated formula: C26 H19 N4 O5 Re
• Title of publication: Experimental and theoretical investigation of a metalloreceptor bearing a [Re(CO)3]+ core incorporating a multifunctional ligand: selective reactivity towards Zn2+ and CN− ions
• Authors of publication: Das, Tapashi; Rajak, Kajal Krishna
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 8.7123 ± 0.0002 Å
• b: 11.2312 ± 0.0003 Å
• c: 24.353 ± 0.0006 Å
• α: 90°
• β: 90.308 ± 0.002°
• γ: 90°
• Cell volume: 2382.9 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No