Information card for entry 7049871

Structure parameters

• Formula: C25 H15 N4 O4 Re
• Calculated formula: C25 H15 N4 O4 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: 22.5847 ± 0.0005 Å
• b: 22.5847 ± 0.0005 Å
• c: 17.1723 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8759.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No