Information card for entry 7022122

Structure parameters

• Formula: C21 H16 Cl0 N3 O4 Re
• Calculated formula: C21 H16 N3 O4 Re
• Title of publication: Mononuclear and dinuclear Re(I) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies.
• Authors of publication: Mondal, Pallab; Hens, Amar; Basak, Sucharita; Rajak, Kajal Krishna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1536 - 1549
• a: 9.328 ± 0.005 Å
• b: 9.625 ± 0.005 Å
• c: 11.929 ± 0.005 Å
• α: 83.557 ± 0.005°
• β: 68.824 ± 0.005°
• γ: 78.41 ± 0.005°
• Cell volume: 977.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No