Information card for entry 7120014

Structure parameters

• Formula: C64 H58 Fe4 N5 O14
• Calculated formula: C64 H58 Fe4 N5 O14
• SMILES: [Fe]12345[O]6[Fe]789[O]%10[Fe]%11%12%13([O]1C(c1[n]5cccc1)(c1c(c5cc(c%14c(C6(c6[n]4cccc6)c4[n]9cccc4)cccc%14)cc(c5)c4c(C(=[O]8)O[Fe]%10([O]=C(O7)C)(OC(=[O]%11)C)([O]=C(O%12)C)[n]5ccccc5)cccc4)cccc1)c1[n]%13cccc1)[O]2C(=[O]3)C.O(CC)CC
• Title of publication: CaMn4O2 model of the biological Oxygen Evolving Complex: Synthesis by cluster expansion on low symmetry ligand
• Authors of publication: Lee, Heui Beom; Tsui, Emily Y.; Agapie, Theodor
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.7237 ± 0.0014 Å
• b: 13.9138 ± 0.0013 Å
• c: 17.8609 ± 0.0017 Å
• α: 75.523 ± 0.004°
• β: 75.229 ± 0.003°
• γ: 65.876 ± 0.003°
• Cell volume: 2968.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 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: 0.1521
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No