Information card for entry 7041083

Structure parameters

• Formula: C27 H34 B F4 N6 O P Ru
• Calculated formula: C27 H34 B F4 N6 O P Ru
• SMILES: [Ru]123456([P]78CN9CN(C7)CN(C8)C9)([n]7ccccc7C(=O)N1c1cccnc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Fine tuning through valence bond tautomerization of ancillary ligands in ruthenium(ii) arene complexes for better anticancer activity and enzyme inhibition properties.
• Authors of publication: Mandal, Poulami; Malviya, Novina; Guedes da Silva, M Fátima C; Dhankhar, Sandeep Singh; Nagaraja, C. M.; Mobin, Shaikh M.; Mukhopadhyay, Suman
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19277 - 19289
• a: 39.549 ± 0.002 Å
• b: 12.8897 ± 0.0004 Å
• c: 12.5616 ± 0.0003 Å
• α: 90°
• β: 90.442 ± 0.003°
• γ: 90°
• Cell volume: 6403.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No