Information card for entry 4305213

Structure parameters

• Formula: C41 H34 B Cl N10 Ni O6
• Calculated formula: C41 H30 B Cl N10 Ni O6
• SMILES: [Ni]123([n]4cccc5c6c(c7ccc[n]1c7c45)nccn6)[n]1c(c4ccccc4)ccn1[BH](n1ccc(c4ccccc4)[n]21)n1ccc(c2ccccc2)[n]31.[O-]Cl(=O)(=O)=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: 22.25 ± 0.011 Å
• b: 13.366 ± 0.006 Å
• c: 14.372 ± 0.007 Å
• α: 90°
• β: 100.59 ± 0.008°
• γ: 90°
• Cell volume: 4201 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No