Information card for entry 7115941

Structure parameters

• Formula: C60 H60 Br2 N4 Ni
• Calculated formula: C60 H60 Br2 N4 Ni
• SMILES: Br[Ni]123(n4c5=C(c6[n]2c(=C(c2n1c(c(c2CC)CC)C(=c1[n]3c(C(=c4c(c5CC)CC)c2ccccc2)c(c1CC)CC)c1ccccc1)c1ccccc1)c(c6CC)CC)c1ccccc1)Br
• Title of publication: The characterization of the saddle shaped nickel(III) porphyrin radical cation: an explicative NMR model for a ferromagnetically coupled metallo-porphyrin radical
• Authors of publication: Ru-Jen Cheng; Chiao-Han Ting; Ten-Chih Chao; Tzu-Hsien Tseng; Peter P.-Y. Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14265
• a: 25.945 Å
• b: 25.945 Å
• c: 25.945 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17464.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.1731
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2663
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No