Information card for entry 7226075

Structure parameters

• Common name: [Na4Cr6]-3
• Chemical name: complex 3
• Formula: C132 H198 Cr6 N12 Na4 O26
• Calculated formula: C132 H198 Cr6 N12 Na4 O26
• SMILES: [Cr]12345[O]67[Na]89([O]%10%11[Na]%12%13%146[O]6([Cr]%15%16%17([O]2[Cr]2%18([O](c%19c(C=[N]72)cc(C(C)(C)C)cc%19C(C)(C)C)[Na]27([O]%19[Cr]%20%21%22%23[O]%24[Cr]%25%26([O](c%27c(C=[N]%10%25)cc(C(C)(C)C)cc%27C(C)(C)C)[Na]6([O]%12%26[N]%21=Cc6cc(C(C)(C)C)cc(c%196)C(C)(C)C)([N]#CC)([N]#CC)[O]%15c6c(C=[N]%17[O]%13%182)cc(C(C)(C)C)cc6C(C)(C)C)([O]=C(O[Cr]2%11%24([O]9c6c(C=[N]2[O]%147%22)cc(C(C)(C)C)cc6C(C)(C)C)[O]=C(O%23)C(C)(C)C)C(C)(C)C)OC(=[O]%20)C(C)(C)C)([N]#CC)[N]#CC)([O]=C(O1)C(C)(C)C)OC(=[O]%16)C(C)(C)C)[O]=C(O4)C(C)(C)C)[N]5=Cc1cc(C(C)(C)C)cc(c1[O]38)C(C)(C)C)([N]#CC)[N]#CC
• Title of publication: Solvothermal Synthesis of Discrete Cages and Extended Networks Comprising {Cr(III)3O(O2CR)3(oxime)3}2- (R = H, CH3, C(CH3)3, C14H9) Building Blocks.
• Authors of publication: Jones, Leigh Fon; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; G. Ryder, Alan; Piligkos, Stergios; Brechin, Euan K.; Houton, Edel
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 26.9779 ± 0.0012 Å
• b: 26.9779 ± 0.0012 Å
• c: 71.622 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 45143 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1972
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No