Information card for entry 7025504

Structure parameters

• Formula: C20 H19 N5
• Calculated formula: C20 H19 N5
• SMILES: n1n(ccc1)c1cc(ccc1Nc1c(n2nccc2)cc(cc1)C)C
• Title of publication: Chemical switching behaviour of tricarbonylrhenium(I) complexes of a new redox active 'pincer' ligand.
• Authors of publication: Wanniarachchi, Sarath; Liddle, Brendan J.; Toussaint, John; Lindeman, Sergey V.; Bennett, Brian; Gardinier, James R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 13
• Pages of publication: 3167 - 3169
• a: 7.3364 ± 0.0002 Å
• b: 16.5933 ± 0.0004 Å
• c: 14.1016 ± 0.0003 Å
• α: 90°
• β: 98.674 ± 0.001°
• γ: 90°
• Cell volume: 1697.03 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No