Information card for entry 7029621

Structure parameters

• Formula: C20 H26 Cl2 N2 O2
• Calculated formula: C20 H26 Cl2 N2 O2
• 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: 8.3776 ± 0.0017 Å
• b: 13.897 ± 0.003 Å
• c: 16.716 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1946.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No