Information card for entry 1520062

Structure parameters

• Formula: C40 H23 F12 N14 O0.5 P2 Ru
• Calculated formula: C40 H23 F12 N14 O0.5 P2 Ru
• SMILES: [Ru]123([n]4ccnc5c4c4[n]2ccnc4cc5)([n]2c4c5[n]1ccnc5ccc4ncc2)[n]1c2c(ccc1)c1nc4c(nc1c1c2[n]3ccc1)c1nccnc1cc4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Detailed Biological Profiling of a Photoactivated and Apoptosis Inducing pdppz Ruthenium(II) Polypyridyl Complex in Cancer Cells.
• Authors of publication: Cloonan, Suzanne M.; Elmes, Robert B. P.; Erby, MariaLuisa; Bright, Sandra A.; Poynton, Fergus E.; Nolan, Derek E.; Quinn, Susan J.; Gunnlaugsson, Thorfinnur; Williams, D. Clive
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 11
• Pages of publication: 4494 - 4505
• a: 9.2489 ± 0.0003 Å
• b: 12.1579 ± 0.0004 Å
• c: 18.0824 ± 0.0006 Å
• α: 82.455 ± 0.002°
• β: 82.843 ± 0.002°
• γ: 81.221 ± 0.002°
• Cell volume: 1980.72 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No