Information card for entry 4341998

Structure parameters

• Formula: C50 H54 B Co N4
• Calculated formula: C50 H54 B Co N4
• SMILES: [Co]123[N]4=C5C=CC=CC=C5N2CCCCCCN3C2=CC=CC=CC2=[N]1CCCCCC4.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Synthesis and Characterization of Mononuclear, Pseudotetrahedral Cobalt(III) Compounds.
• Authors of publication: Kozhukh, Julia; Minier, Mikael A.; Lippard, Stephen J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 418 - 424
• a: 10.824 ± 0.003 Å
• b: 13.521 ± 0.004 Å
• c: 14.593 ± 0.004 Å
• α: 87.014 ± 0.004°
• β: 84.962 ± 0.004°
• γ: 74.812 ± 0.004°
• Cell volume: 2052.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1216
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No