Information card for entry 7058098

Structure parameters

• Formula: C10 H5 Br2 N4 O3 Re
• Calculated formula: C10 H5 Br2 N4 O3 Re
• Title of publication: 1IL and 3MLCT excited states modulated by H+: the structure and photophysical properties of [(2-bromo-5-(1H-pyrazol-1-yl)pyrazine)Re(CO)3Br]
• Authors of publication: Pizarro, Nancy; Saldías, Marianela; Guzmán, Nicolás; Sandoval-Altamirano, Catalina; Kahlal, Samia; Saillard, Jean-Yves; Hamon, Jean-René; Vega, Andrés
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2449
• a: 6.769 ± 0.004 Å
• b: 8.079 ± 0.004 Å
• c: 13.343 ± 0.007 Å
• α: 106.008 ± 0.007°
• β: 102.69 ± 0.006°
• γ: 91.343 ± 0.007°
• Cell volume: 681.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No