Information card for entry 7001355

Structure parameters

• Common name: (Pd2L2(m-dppe)Cl2) where LH=1-methyl-5-phenyl-1H-1,4- benzodiazepin-2(3H)-one
• Chemical name: [Pd2L2(m-dppe)Cl2] where LH=1-methyl-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
• Formula: C62 H54 Cl14 N4 O2 P2 Pd2
• Calculated formula: C62 H54 Cl14 N4 O2 P2 Pd2
• SMILES: C1(=O)N(C)c2ccccc2C2c3ccccc3[Pd]([N]=2C1)(Cl)[P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Pd]1(c2c(C3c4c(cccc4)N(C(=O)C[N]1=3)C)cccc2)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of a 1,4-benzodiazepine containing palladacycle with in vitro anticancer and cathepsin B activity
• Authors of publication: Spencer, John; Rathnam, Rajendra P.; Motukuri, Mahesh; Kotha, Arun K.; Richardson, Simon C. W.; Hazrati, Ali; Hartley, John A.; Male, Louise; Hursthouse, Michael B.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4299 - 4303
• a: 11.3456 ± 0.0005 Å
• b: 10.917 ± 0.0004 Å
• c: 27.5717 ± 0.0011 Å
• α: 90°
• β: 97.76 ± 0.002°
• γ: 90°
• Cell volume: 3383.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No