Information card for entry 4328895

Structure parameters

• Formula: C41 H44 Cl3 Lu N8 O4
• Calculated formula: C36 H30 Cl3 Lu N8 O2
• SMILES: [Lu]1234567([n]8c9c%10[n]1c(ccc%10)C[N]17Cc7[n]3c(c3[n]2c(ccc3)C[N]6(Cc8ccc9)Cc2n(=[O]4)c(c3n(=[O]5)c(C1)ccc3)ccc2)ccc7)Cl.[Cl-].[Cl-]
• Title of publication: Rigid, Perdeuterated Lanthanoid Cryptates: Extraordinarily Bright Near-IR Luminophores.
• Authors of publication: Christine Doffek; Nicola Alzakhem; Mariusz Molon; Michael Seitz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4539 - 4545
• a: 37.0817 ± 0.0008 Å
• b: 37.0817 ± 0.0008 Å
• c: 16.1486 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19230.2 ± 0.8 ų
• Cell temperature: 107.5 K
• Ambient diffraction temperature: 107.5 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No