Information card for entry 4337304

Structure parameters

• Formula: C44 H52 Er N7 O12 Zn
• Calculated formula: C44 H52 Er N7 O12 Zn
• SMILES: [Zn]12345[O]6[Er]789%10([O](C)c%11c(c(cc(C)c%11)C[N]1(C)CC[N]2(C)CC[N]3(C)Cc1c6c(cc(C)c1)[O]9C)[O]47)(ON(=[O]%10)=O)(ON(=O)=[O]8)[O]=C(c1c2ccccc2cc2ccccc12)O5.C(#N)C.C(#N)C
• Title of publication: Bifunctional Zn(II)Ln(III) Dinuclear Complexes Combining Field Induced SMM Behavior and Luminescence: Enhanced NIR Lanthanide Emission by 9-Anthracene Carboxylate Bridging Ligands.
• Authors of publication: Palacios, María A; Titos-Padilla, Silvia; Ruiz, José; Herrera, Juan Manuel; Pope, Simon J. A.; Brechin, Euan K.; Colacio, Enrique
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1465 - 1474
• a: 13.533 ± 0.005 Å
• b: 23.34 ± 0.005 Å
• c: 14.868 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.6 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4583 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No