Information card for entry 4320163

Structure parameters

• Common name: [Co2(OH)(Ph4DBA)(TMEDA)2(OTf)].PhCH3
• Formula: C60 H67 Co2 F3 N4 O9 S
• Calculated formula: C60 H66 Co2 F3 N4 O9 S
• SMILES: [Co]123([OH][Co]45([O]=C(O1)C(c1cccc6c1oc1c(cccc61)C(C(=[O]5)O3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N](CC[N]4(C)C)(C)C)(OS(=O)(=O)C(F)(F)F)[N](C)(C)CC[N]2(C)C.c1(ccccc1)C
• Title of publication: Synthesis and Spectroscopic Studies of Non-Heme Diiron(III) Species with a Terminal Hydroperoxide Ligand: Models for Hemerythrin
• Authors of publication: Tadashi J. Mizoguchi; Jane Kuzelka; Bernhard Spingler; Jennifer L. DuBois; Roman M. Davydov; Britt Hedman; Keith O. Hodgson; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4662 - 4673
• a: 12.1202 ± 0.0004 Å
• b: 16.3151 ± 0.0005 Å
• c: 29.2527 ± 0.0009 Å
• α: 90°
• β: 99.27 ± 0.001°
• γ: 90°
• Cell volume: 5709 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No