Information card for entry 7058099

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: 6.612 ± 0.0019 Å
• b: 7.947 ± 0.002 Å
• c: 13.079 ± 0.004 Å
• α: 105.928 ± 0.003°
• β: 102.163 ± 0.003°
• γ: 92.124 ± 0.003°
• Cell volume: 642.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0235
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No