Information card for entry 7002970

Structure parameters

• Formula: C14 H21 Cl N3 P Pd S
• Calculated formula: C14 H21 Cl N3 P Pd S
• SMILES: c12ccccc1C[S](C)[Pd]2([P]12CN3CN(C1)CN(C2)C3)Cl
• Title of publication: Excellent correlation between cathepsin B inhibition and cytotoxicity for a series of palladacycles
• Authors of publication: Spencer, John; Casini, Angela; Zava, Olivier; Rathnam, Rajendra P.; Velhanda, Santosh K.; Pfeffer, Michel; Callear, Samantha K.; Hursthouse, Michael B.; Dyson, Paul J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 48
• Pages of publication: 10731 - 10735
• a: 6.2066 ± 0.0003 Å
• b: 17.196 ± 0.0008 Å
• c: 15.1712 ± 0.0006 Å
• α: 90°
• β: 90.442 ± 0.002°
• γ: 90°
• Cell volume: 1619.15 ± 0.13 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: 0.1154
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No