Information card for entry 7226072

Structure parameters

• Chemical name: Complex 1
• Formula: C172 H136 Cr6 N8 Na O26
• Calculated formula: C172 H136 Cr6 N8 Na O26
• SMILES: c12ccc3ccccc3c2C=[N]2[O]3[Cr]4567[N](=Cc8c(O7)ccc7c8cccc7)[O]7[Cr]89%10([O]=C(O5)c5c%11ccccc%11cc%11ccccc5%11)[N](=Cc5c(O%10)ccc%10ccccc5%10)[O]([Cr]2([O]69)(O1)([O]=C(O4)c1c2ccccc2cc2ccccc12)[O]=C(c1c2ccccc2cc2ccccc12)O8)[Na]3712[O]([N]3=Cc4c5ccc6ccccc46)[Cr]4678[N](=Cc9c(O7)ccc7ccccc97)[O]1[Cr]179([O]=C(O8)c8c%10ccccc%10cc%10ccccc8%10)[N](=Cc8c(O7)ccc7ccccc87)[O]2[Cr]3(O5)([O]=C(O4)c2c3ccccc3cc3ccccc23)([O]=C(O1)c1c2ccccc2cc2ccccc12)[O]69.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)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: 39.8 ± 0.002 Å
• b: 17.276 ± 0.0006 Å
• c: 30.452 ± 0.002 Å
• α: 90°
• β: 121.745 ± 0.004°
• γ: 90°
• Cell volume: 17805.9 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2936
• Residual factor for significantly intense reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.3164
• Weighted residual factors for all reflections included in the refinement: 0.4039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No