Information card for entry 7227059

Structure parameters

• Formula: C37 H41 Br4 Cl Cu N10 O2
• Calculated formula: C37 H35 Br4 Cl Cu N10
• SMILES: [Cu](Br)([n]1c[nH]c2c1cccc2)([n]1c[nH]c2c1cccc2)([n]1c[nH]c2c1cccc2)[n]1c[nH]c2c1cccc2.[nH]1c([nH+]c2c1cccc2)CC.[Cl-].[Br-].[Br-].[Br-]
• 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: 10.9907 ± 0.0011 Å
• b: 14.3055 ± 0.0015 Å
• c: 18.0914 ± 0.0019 Å
• α: 72.806 ± 0.006°
• β: 87.022 ± 0.006°
• γ: 72.711 ± 0.006°
• Cell volume: 2592.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2313
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No