Information card for entry 4318315

Structure parameters

• Formula: C52 H80 Cl F6 N6 O15 P Zn3
• Calculated formula: C52 H80 Cl F6 N6 O15 P Zn3
• SMILES: [Zn]1234[O]5[Zn]67[O]8[Zn]9%10([O]1c1c%11C[NH]4[C@@H]4[C@@H]([NH]3Cc3c5c(cc(c3)C)C[NH]7[C@@H]3[C@@H]([NH]6Cc5c8c(C[NH]%10[C@@H]6[C@@H]([NH]9Cc1cc(c%11)C)CCCC6)cc(c5)C)CCCC3)CCCC4)[O]=C(O2)C.Cl(=O)(=O)(=O)[O-].[P](F)(F)(F)(F)(F)[F-].OC.OC.OC.OC.OC.O
• Title of publication: Synthesis, Structure, and DNA Cleavage Activity of New Trinuclear Zn3 and Zn2Cu Complexes of a Chiral Macrocycle: Structural Correlation with the Active Center of P1 Nuclease
• Authors of publication: Srinivas R. Korupoju; Nagarathinam Mangayarkarasi; Panthapally S. Zacharias; Jun Mizuthani; Hiroshi Nishihara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4099 - 4101
• a: 10.4128 ± 0.0015 Å
• b: 11.6445 ± 0.0016 Å
• c: 13.9051 ± 0.0018 Å
• α: 106.694 ± 0.004°
• β: 100.095 ± 0.003°
• γ: 91.505 ± 0.003°
• Cell volume: 1584.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.3195
• Residual factor for significantly intense reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.2822
• Weighted residual factors for all reflections included in the refinement: 0.3578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No