Information card for entry 7227058

Structure parameters

• Formula: C96 H72 Cl4 Fe2 N24 O9 Zn3
• Calculated formula: C96 H66 Cl4 Fe2 N24 O6 Zn3
• SMILES: [Zn]123[O]4[Fe]567([O]8[Zn]9([O]%10[Fe]%11%12([O]1C(=Cc1[n]3c3ccccc3[nH]1)c1[n]%11c3ccccc3[nH]1)([O]1[Zn]3([O]5C(=Cc5[n]3c3ccccc3[nH]5)c3[n]7c5ccccc5[nH]3)[n]3c([nH]c5c3cccc5)C=C1c1[n]%12c3ccccc3[nH]1)[n]1c([nH]c3c1cccc3)C%10=Cc1[n]9c3ccccc3[nH]1)[n]1c([nH]c3c1cccc3)C=C8c1[n]6c3ccccc3[nH]1)[n]1c([nH]c3c1cccc3)C4=Cc1[n]2c2ccccc2[nH]1.[Cl-].[Cl-].[Cl-].[Cl-]
• 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: 12.9691 ± 0.0011 Å
• b: 26.539 ± 0.002 Å
• c: 29.04 ± 0.002 Å
• α: 90°
• β: 104.905 ± 0.007°
• γ: 90°
• Cell volume: 9658.9 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3355
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.2639
• Weighted residual factors for all reflections included in the refinement: 0.3849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No