Information card for entry 4114696

Structure parameters

• Formula: C25 H37 F12 N7 O3 P2 Ru
• Calculated formula: C25 H37 F12 N7 O3 P2 Ru
• SMILES: [Ru]123456([n]7c8c(nc([nH]c8=O)N)n(c7)CC)([c]78[c]5([cH]4[cH]3[cH]2[cH]17)Cc1c(C8)cccc1)[NH2]CC[NH2]6.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC.OC
• Title of publication: Organometallic Ruthenium(II) Diamine Anticancer Complexes: Arene-Nucleobase Stacking and Stereospecific Hydrogen-Bonding in Guanine Adducts
• Authors of publication: Haimei Chen; John A. Parkinson; Simon Parsons; Robert A. Coxall; Robert O. Gould; Peter J. Sadler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3064 - 3082
• a: 10.6486 ± 0.0017 Å
• b: 12.317 ± 0.002 Å
• c: 13.006 ± 0.002 Å
• α: 73.957 ± 0.002°
• β: 79.483 ± 0.002°
• γ: 84.977 ± 0.002°
• Cell volume: 1610.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No