Information card for entry 4118711

Structure parameters

• Formula: C72 H60 Cl9 Er3 N16 O5
• Calculated formula: C72 H60 Cl9 Er3 N16 O5
• SMILES: C1c2cccc3c4cccc5C[N]67Cc8cccc9c%10cccc%11C[N]%121Cc1cccc%13c%14cccc(C6)[n]%14[Er]7%12([n]89)([n]%10%11)([n]1%13)([O]=n23)([O]=n45)Cl.C1c2cccc3c4cccc5C[N]67Cc8cccc9c%10cccc%11C[N]%121Cc1cccc%13c%14cccc(C6)[n]%14[Er]7%12([n]89)([n]%10%11)([n]1%13)([O]=n23)([O]=n45)Cl.[OH2][Er](Cl)(Cl)(Cl)(Cl)Cl.[Cl-].[Cl-]
• Title of publication: Understanding the Quenching Effects of Aromatic C-H- and C-D-Oscillators in Near-IR Lanthanoid Luminescence
• Authors of publication: Christine Doffek; Nicola Alzakhem; Caroline Bischof; Jessica Wahsner; Tuba Güden-Silber; Joachim Lügger; Carlos Platas-Iglesias; Michael Seitz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16413 - 16423
• a: 17.72 ± 0.007 Å
• b: 27.001 ± 0.011 Å
• c: 34.238 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16381 ± 11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2539
• Residual factor for significantly intense reflections: 0.1456
• Weighted residual factors for significantly intense reflections: 0.3499
• Weighted residual factors for all reflections included in the refinement: 0.4152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No