Information card for entry 7019050

Structure parameters

• Formula: C20 H12 N6
• Calculated formula: C20 H12 N6
• SMILES: n1c2c(ncc1)ccc1nc(c(nc21)c1ncccc1)c1ncccc1
• Title of publication: Pushing the limit: synthesis, photophysical and DNA binding studies of a NIR-emitting Ru(ii)-polypyridyl probe with 'light switch' behaviour.
• Authors of publication: Elmes, Robert B. P.; Kitchen, Jonathan A.; Williams, D. Clive; Gunnlaugsson, Thorfinnur
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6607 - 6610
• a: 15.066 ± 0.003 Å
• b: 7 ± 0.0014 Å
• c: 15.541 ± 0.003 Å
• α: 90°
• β: 107.45 ± 0.03°
• γ: 90°
• Cell volume: 1563.6 ± 0.6 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.3368
• Weighted residual factors for all reflections included in the refinement: 0.3628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No