Information card for entry 7052547

Structure parameters

• Formula: C36 H46 Br2 Cl6 Er2 N4 O8
• Calculated formula: C36 H46 Br2 Cl6 Er2 N4 O8
• SMILES: c1(c2[OH][Er]3([O](C)c2cc(c1)Br)(Cl)([OH]CC)([OH]CC)(Cl)[Cl][Er]1([O](C)c2cc(cc(c2[OH]1)c1[nH]c2ccccc2n1)Br)([OH]CC)([OH]CC)(Cl)(Cl)[Cl]3)c1[nH]c2ccccc2n1
• Title of publication: Influence of metal‒ligand ratio on benzimidazole based luminescent lanthanide complexes: 3-D network structures and chloride anion binding
• Authors of publication: Yang, Xiaoping; Jones, Richard A.; Oye, Michael M.; Wiester, Michael; Lai, Rachel J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 310
• a: 10.201 ± 0.002 Å
• b: 11.683 ± 0.003 Å
• c: 11.701 ± 0.002 Å
• α: 64.8 ± 0.03°
• β: 64.79 ± 0.04°
• γ: 86.63 ± 0.03°
• Cell volume: 1128.7 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No