Information card for entry 1548426

Structure parameters

• Formula: C52 H33 Br8 Cl6 Co N6
• Calculated formula: C52 H33 Br8 Cl6 Co N6
• SMILES: Brc1c2n3[Co]45([n]6c(=C(c3c1Br)c1ccc(cc1)C)c(Br)c(Br)c6C(=c1n4c(c(Br)c1Br)=C(c1[n]5c2c(Br)c1Br)c1ccc(cc1)C)c1ccc(cc1)C)([n]1ccccc1)[n]1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.
• Authors of publication: Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 50
• Pages of publication: 9589 - 9598
• a: 15.5987 ± 0.0006 Å
• b: 20.4468 ± 0.0008 Å
• c: 17.467 ± 0.0007 Å
• α: 90°
• β: 96.297 ± 0.003°
• γ: 90°
• Cell volume: 5537.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No