Information card for entry 1565206

Structure parameters

• Formula: C47 H58 I4 N4 Ni O3
• Calculated formula: C44 H46 I4 N4 Ni
• SMILES: c1(c(c(c2C(=c3c(c(c([n]3[Ni]3(n12)[n]1c(c(c(c1=C(c1c(c(c(n31)C)I)C)c1c(cc(cc1C)C)C)C)I)C)C)I)C)c1c(cc(cc1C)C)C)C)I)C
• Title of publication: Metal dipyrrin complexes as potential photosensitizers for photodynamic therapy
• Authors of publication: Karges, Johannes; Blacque, Olivier; Gasser, Gilles
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 505
• Pages of publication: 119482
• a: 14.6512 ± 0.0005 Å
• b: 44.3536 ± 0.0014 Å
• c: 17.5398 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11397.9 ± 0.6 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No