Information card for entry 7227055

Structure parameters

• Formula: C96 H71.5 Co5 N25.5 O14.5
• Calculated formula: C96 H66 Co5 N24 O6
• SMILES: [Co]12345[n]6c([nH]c7c6cccc7)C6=Cc7[n]([Co]8([n]9c([nH]c%10c9cccc%10)C=C9[O]8[Co]8%10([n]%11c9[nH]c9c%11cccc9)([n]9c([nH]c%11c9cccc%11)C9=Cc%11[n]([Co]%12([n]%13c([nH]c%14c%13cccc%14)C=C([O]4%12)c4[n]1c1ccccc1[nH]4)[O]89)c1ccccc1[nH]%11)[n]1c([nH]c4c1cccc4)C1=Cc4[n]([Co]8([n]9c([nH]c%11c9cccc%11)C=C([O]58)c5[n]2c2ccccc2[nH]5)[O]%101)c1ccccc1[nH]4)[O]36)c1ccccc1[nH]7
• Title of publication: Metal-responsive activation of C‒O and C‒C bonds of an aromatic vicinal diol in hydrothermal conditions: synthesis, structure, mechanism and magnetic properties
• Authors of publication: Feng, S. S.; Zheng, J. F.; Lu, L. P.; Lu, H. G.; Gao, Z. Q.; Dong, Y. H.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 47
• Pages of publication: 9077
• a: 13.555 ± 0.0014 Å
• b: 26.637 ± 0.003 Å
• c: 28.386 ± 0.003 Å
• α: 90°
• β: 99.374 ± 0.002°
• γ: 90°
• Cell volume: 10112.3 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2395
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.642
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No