Information card for entry 4318709

Structure parameters

• Formula: C51 H61 F2 Ir3 Li N3 O6
• Calculated formula: C51 H61 F2 Ir3 Li N3 O6
• SMILES: [Ir]123456([O]7c8[n]([Ir]9%10%11%12%13([O]%14c%15[n]([Ir]%16%17%18%19%20([O](c%21[n]2cccc%21O%18)[Li]7%14[F][H]F)[c]2([c]%19([c]%20([c]%16([c]%172C)C)C)C)C)cccc%15O%10)[c]2([c]%11([c]%12([c]%13([c]92C)C)C)C)C)cccc8O1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1ccccc1
• Title of publication: Stabilization of Molecular LiF and LiFHF inside Metallamacrocyclic Hosts
• Authors of publication: Marie-Line Lehaire; Rosario Scopelliti; Kay Severin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5466 - 5474
• a: 36.438 ± 0.002 Å
• b: 15.1 ± 0.003 Å
• c: 17.742 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9762 ± 3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No