Information card for entry 1549013

Structure parameters

• Formula: C31 H37 Cl F6 N2 O2 P Rh
• Calculated formula: C31 H37 Cl F6 N2 O2 P Rh
• SMILES: [Rh]12345(Cl)([n]6ccccc6c6cccc[n]16)[c]1(c6ccccc6)[c]2([c]3([c]4([c]51C)C)C)C.CC(=O)C.CC(=O)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: New activation mechanism for half-sandwich organometallic anticancer complexes.
• Authors of publication: Banerjee, Samya; Soldevila-Barreda, Joan J; Wolny, Juliusz A.; Wootton, Christopher A.; Habtemariam, Abraha; Romero-Canelón, Isolda; Chen, Feng; Clarkson, Guy J.; Prokes, Ivan; Song, Lijiang; O'Connor, Peter B; Schünemann, Volker; Sadler, Peter J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 3177 - 3185
• a: 8.51582 ± 0.00016 Å
• b: 13.5384 ± 0.0004 Å
• c: 14.2569 ± 0.0003 Å
• α: 94.5969 ± 0.0019°
• β: 92.9146 ± 0.0016°
• γ: 92.6758 ± 0.0018°
• Cell volume: 1634.15 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No