Information card for entry 1549016

Structure parameters

• Formula: C36 H39 Cl F6 N2 O P Rh
• Calculated formula: C36 H39 Cl F6 N2 O P Rh
• SMILES: [Rh]12345([n]6ccc(cc6c6[n]1ccc(c6)C)C)(Cl)[c]1(c6ccc(c7ccccc7)cc6)[c]2([c]3([c]4([c]51C)C)C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 8.0233 ± 0.0004 Å
• b: 28.1842 ± 0.0013 Å
• c: 16.1096 ± 0.0008 Å
• α: 90°
• β: 94.393 ± 0.004°
• γ: 90°
• Cell volume: 3632.2 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.1198
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No