Information card for entry 7029623

Structure parameters

• Formula: C26 H36 Cl3 Fe N2 O2
• Calculated formula: C26 H36 Cl3 Fe N2 O2
• SMILES: c12c(cc(cc1C[N]13Cc4cc(cc(c4O[Fe]3(Cl)([N](C)(C)CC1)O2)Cl)Cl)C(C)(C)C)C(C)(C)C
• Title of publication: New diamino-diheterophenol ligands coordinate iron(iii) to make structural and functional models of protocatechuate 3,4-dioxygenase.
• Authors of publication: Farrell, Joshua R.; Niconchuk, Jonathan A.; Renehan, Peter R.; Higham, Christine S.; Yoon, Eric; Andrews, Mark V.; Shaw, Janet L.; Cetin, Anil; Engle, James; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6610 - 6613
• a: 11.359 ± 0.015 Å
• b: 16.93 ± 0.02 Å
• c: 14.284 ± 0.018 Å
• α: 90°
• β: 96.78 ± 0.02°
• γ: 90°
• Cell volume: 2728 ± 6 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: 0.0771
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No