Information card for entry 7120013

Structure parameters

• Formula: C64 H58 Co4 N5 O14
• Calculated formula: C64 H58 Co4 N5 O14
• SMILES: [Co]12345[O]6[Co]789([O]=C(O[Co]%10%11([O]=C(O7)C)(OC7=[O][Co]%12([O]1C(c1[n]5cccc1)(c1c(c5cc(cc(c5)c5c7cccc5)c5c(C6(c6[n]9cccc6)c6[n]4cccc6)cccc5)cccc1)c1[n]%12cccc1)(OC(=[O]%10)C)[O]8%11)[n]1ccccc1)C)[O]3C(=[O]2)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: 13.7817 ± 0.0007 Å
• b: 13.8132 ± 0.0007 Å
• c: 17.7104 ± 0.0009 Å
• α: 75.742 ± 0.002°
• β: 75.384 ± 0.002°
• γ: 66.637 ± 0.002°
• Cell volume: 2954.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.0641
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No