Information card for entry 7032950

Structure parameters

• Formula: C192 H220 Cr Er F18 N50 O18 S6
• Calculated formula: C108 H90 Cr Er N24
• SMILES: c12ccccc1n(c1c3[n]4c(ccc3)c3[n]5c6c(n3C)ccc(c6)Cc3ccc6n(c7[n](c6c3)[Cr]368([n]9c7ccc(c9)C)[n]7c(n(c9ccc(Cc%10ccc%11n(c%12[n]([Er]%13%14%1545([n]21)([n]1c2ccccc2n(c1c1[n]%13c%12ccc1)C)[n]1c2ccccc2n(c1c1[n]%14c(ccc1)c1[n]%15c2c(n1C)ccc(c2)Cc1ccc2n(c([n]3c2c1)c1[n]8cc(cc1)C)C)C)c%11c%10)C)cc79)C)c1[n]6cc(cc1)C)C)C
• Title of publication: Smaller than a nanoparticle with the design of discrete polynuclear molecular complexes displaying near-infrared to visible upconversion.
• Authors of publication: Zare, Davood; Suffren, Yan; Guénée, Laure; Eliseeva, Svetlana V.; Nozary, Homayoun; Aboshyan-Sorgho, Lilit; Petoud, Stéphane; Hauser, Andreas; Piguet, Claude
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2529 - 2540
• a: 26.4289 ± 0.0003 Å
• b: 26.4289 ± 0.0003 Å
• c: 36.9113 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22327.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 162
• Hermann-Mauguin space group symbol: P -3 1 m
• Hall space group symbol: -P 3 2
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.8231 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No