Information card for entry 7124890

Structure parameters

• Formula: C45 H62 Cl2 N4 O4 Zr
• Calculated formula: C45 H62 Cl2 N4 O4 Zr
• Title of publication: Cytotoxic heteroleptic heptacoordinate salan zirconium(iv)-bis-chelates - synthesis, aqueous stability and X-ray structure analysis.
• Authors of publication: Schneider, Fabian; Zhao, Tiankun; Huhn, Thomas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 66
• Pages of publication: 10151 - 10154
• a: 12.9667 ± 0.0006 Å
• b: 18.0916 ± 0.0008 Å
• c: 18.8976 ± 0.0009 Å
• α: 90°
• β: 95.342 ± 0.004°
• γ: 90°
• Cell volume: 4413.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No