Information card for entry 4082781

Structure parameters

• Formula: C200 H238 F48 Ir4 N26 O22 Sb8 Zn2
• Calculated formula: C172 H164 F48 Ir4 N20 O10 Sb8 Zn2
• SMILES: c12c3c4c5ccccc5c5c3c(c3c2cccc3)O[Ir]2367([n]8ccc(c9cc%10[n]%11c(c9)c9[n](cccc9)[Zn]9%12%11([n]%11ccccc%11c%11[n]9c(cc(c%11)c9cc[n](cc9)[Ir]9%11%13%14%15(Oc%16c%17c(c%18ccccc%18c%18O[Ir]%19%20%21%22(Oc(c%17%18)c%17ccccc%16%17)([n]%16ccc(c%17cc%18[n]%23c(c%17)c%17[n](cccc%17)[Zn]%17%24%23([n]%23ccccc%23c%23[n]%17c(cc(c%23)c%17cc[n](cc%17)[Ir]%17%23%25%26(O1)(O4)[c]1([c]%17([c]%23([c]%25([c]%261C)C)C)C)C)c1[n]%24cccc1)[n]1ccccc%181)cc%16)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)O9)[c]1([c]%11([c]%13([c]%14([c]%151C)C)C)C)C)c1[n]%12cccc1)[n]1ccccc%101)cc8)(O5)[c]1([c]2([c]3([c]6([c]71C)C)C)C)C.F[Sb](F)(F)(F)([F-])F.[F-][Sb](F)(F)(F)(F)F.N#CC.O(CC)CC.C(#N)C.[F-][Sb](F)(F)(F)(F)F.F[Sb]([F-])(F)(F)(F)F.F[Sb](F)(F)(F)(F)[F-].[F-][Sb](F)(F)(F)(F)F.N#CC.O(CC)CC.C(#N)C.[F-][Sb](F)(F)(F)(F)F.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine Metalloligands
• Authors of publication: Liu, Jing-Jing; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1283
• a: 17.5442 ± 0.0018 Å
• b: 26.968 ± 0.003 Å
• c: 25.609 ± 0.003 Å
• α: 90°
• β: 108.671 ± 0.002°
• γ: 90°
• Cell volume: 11479 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1715
• Residual factor for significantly intense reflections: 0.1152
• Weighted residual factors for significantly intense reflections: 0.3143
• Weighted residual factors for all reflections included in the refinement: 0.3425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No