Information card for entry 4316135

Structure parameters

• Formula: C54 H55 N5 Ni O8
• Calculated formula: C51 H46 N4 Ni O7
• SMILES: [Ni]123Oc4c(cc(c5ccc6C(=O)N(CC(C)C)C(=O)c7c6c5ccc7)cc4)C=[N]2CC(C[N]3=Cc2cc(ccc2O1)c1ccc2c3c(cccc13)C(=O)N(C2=O)CC(C)C)(C)C.O
• Title of publication: Metal-Interrupted Perylene Diimide: Toward a New Class of Tunable n-Type Inorganic-Organic Hybrid Semiconductors
• Authors of publication: Kate R. Edelman; Bradley J. Holliday
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6787 - 6789
• a: 9.67 ± 0.0004 Å
• b: 14.058 ± 0.0007 Å
• c: 18.107 ± 0.001 Å
• α: 107.225 ± 0.002°
• β: 94.799 ± 0.003°
• γ: 104.624 ± 0.002°
• Cell volume: 2241.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No