Information card for entry 1512127

Structure parameters

• Formula: C29 H29 Cl2 Fe N2 O P Pd
• Calculated formula: C29 H29 Cl2 Fe N2 O P Pd
• SMILES: [Pd]1(Cl)([N](=P(c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([cH]2[cH]6[cH]5[cH]34)[cH]2[cH]%10[cH]9[cH]8[cH]72)Cc2[n]1cccc2)Cl.OC
• Title of publication: Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights
• Authors of publication: Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María
• Journal of publication: Journal of Medicinal Chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 14
• Pages of publication: 5806
• a: 9.942 ± 0.002 Å
• b: 11.73 ± 0.002 Å
• c: 13.316 ± 0.003 Å
• α: 85.63 ± 0.03°
• β: 81.75 ± 0.03°
• γ: 65.43 ± 0.03°
• Cell volume: 1397.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0666
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No