Information card for entry 4305211

Structure parameters

• Formula: C39 H30 B Cl N8 O4 Zn
• Calculated formula: C39 H30 B Cl N8 O4 Zn
• SMILES: [Zn]123([n]4c(c5ccccc5)ccn4[BH](n4ccc(c5ccccc5)[n]14)n1ccc(c4ccccc4)[n]21)[n]1cccc2ccc4ccc[n]3c4c12.[O-]Cl(=O)(=O)=O
• Title of publication: Photosensitizer in a Molecular Bowl and its Effect on the DNA-Binding and -Cleavage Activity of 3d-Metal Scorpionates
• Authors of publication: Sovan Roy; Ashis K. Patra; Shanta Dhar; Akhil R. Chakravarty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5625 - 5633
• a: 15.437 ± 0.005 Å
• b: 17.368 ± 0.005 Å
• c: 15.69 ± 0.005 Å
• α: 90°
• β: 119.197 ± 0.006°
• γ: 90°
• Cell volume: 3672 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.142
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No