Information card for entry 7111213

Structure parameters

• Common name: 9
• Chemical name: Ni(II)-7-cyano-2,3,7,8,12,13,17,18-octaethyl 10^3^-keto-benzochlorin
• Formula: C40 H45 N5 Ni O
• Calculated formula: C40 H45 N5 Ni O
• Title of publication: A novel synthetic route to fused propenochlorin and benzochlorin photodynamic therapy probes
• Authors of publication: Li, Guolin; Mehta, Ricky; Srikrishnan, Thamarapu; Nurco, Daniel J.; Tabaczynski, Walter A.; Alderfer, James L.; Smith, Kevin M.; Dougherty, Thomas J.; Pandey, Ravindra K.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1172
• a: 13.447 ± 0.003 Å
• b: 20.78 ± 0.004 Å
• c: 13.685 ± 0.003 Å
• α: 90°
• β: 113.93 ± 0.03°
• γ: 90°
• Cell volume: 3495.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No