Information card for entry 7032949

Structure parameters

• Formula: C242 H235.5 Er F27 Ga2 N68.5 O27 S9
• Calculated formula: C160 H130 Er F18 Ga2 N33.5 O18.5 S6
• SMILES: [Er]12345678[n]9c%10n(c%11ccc(Cc%12ccc%13n(c%14[n]([Ga]%15%16%17([n]%18c%14ccc(C)c%18)[n]%14c(ccc(C)c%14)c%14[n]%16c%16c(n%14C)ccc(c%16)Cc%14ccc%16n(C)c([n]1c%16c%14)c1[n]4c(ccc1)c1[n]7c4c(n1C)ccc(c4)Cc1ccc4n(C)c7[n]([Ga]%14%16([n]%18c(n(c%19ccc(Cc%20ccc%21n(c([n]6c%21c%20)c6[n]3c%10ccc6)C)cc%18%19)C)c3[n]%14cc(cc3)C)([n]3c(n(c6ccc(Cc%10ccc%14n(c([n]8c%14c%10)c8[n]5c(c5[n]2c2c(n5C)ccc(Cc5ccc%10n(c([n]%17c%10c5)c5[n]%15cc(C)cc5)C)c2)ccc8)C)cc36)C)c2[n]%16cc(cc2)C)[n]2c7ccc(C)c2)c4c1)c%13c%12)C)cc9%11)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.N#CC
• 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: 29.3602 ± 0.0005 Å
• b: 61.334 ± 0.002 Å
• c: 26.7917 ± 0.0003 Å
• α: 90°
• β: 98.955 ± 0.001°
• γ: 90°
• Cell volume: 47657.8 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1816
• Residual factor for significantly intense reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.2972
• Weighted residual factors for all reflections included in the refinement: 0.3162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.444
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No