Information card for entry 7022812

Structure parameters

• Formula: C13 H9 N5 O2
• Calculated formula: C13 H9 N5 O2
• SMILES: O=N(=O)c1ccc(n2nnc(c3ncccc3)c2)cc1
• Title of publication: Tricarbonylrhenium complexes from 2-pyridyl-1,2,3-triazole ligands bearing a 4-substituted phenyl arm: a combined experimental and theoretical study.
• Authors of publication: Wolff, Mariusz; Munoz, Luc; François, Alison; Carrayon, Chantal; Seridi, Achour; Saffon, Nathalie; Picard, Claude; Machura, Barbara; Benoist, Eric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7019 - 7031
• a: 6.4645 ± 0.0012 Å
• b: 6.6032 ± 0.0014 Å
• c: 14.076 ± 0.003 Å
• α: 97.978 ± 0.011°
• β: 91.056 ± 0.01°
• γ: 100.223 ± 0.012°
• Cell volume: 585 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No