Information card for entry 7027293

Structure parameters

• Formula: C120 H149 B4 F18 N36 O13 P3 Zn4
• Calculated formula: C132 H76 B4 F18 N36 P3 Zn4
• SMILES: CCO.CCO.CCO.[BH]12n3ccc4c5cccc[n]5[Zn]567([n]34)[n]3ccccc3c3ccn([n]53)[BH]3n4ccc5c8cccc[n]8[Zn]89%10([n]%11ccccc%11c%11ccn([BH](n%12[n]7c(c7cccc[n]67)cc%12)n6ccc7c%12cccc[n]%12[Zn]%12%13([n]%14c(cccc%14)c%14ccn([BH](n%15ccc%16c%17cccc[n]%17[Zn]%17%18([n]%15%16)([n]%15ccccc%15c%15ccn3[n]%17%15)[n]3ccccc3c3ccn2[n]%183)n2ccc(c3cccc[n]93)[n]%102)[n]%13%14)([n]2c(cccc2)c2ccn1[n]%122)[n]67)[n]8%11)[n]45.CCO.[P](F)(F)(F)(F)(F)[F-].CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Effects of metal co-ordination geometry on self-assembly: a monomeric complex with trigonal prismatic metal co-ordination vs. tetrameric complexes with octahedral metal co-ordination
• Authors of publication: Paul, Rowena L.; Amoroso, Angelo J.; Jones, Peter L.; Couchman, Samantha M.; Reeves, Zoe R.; Rees, Leigh H.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 1563
• a: 26.528 ± 0.006 Å
• b: 26.528 ± 0.006 Å
• c: 36.863 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22466 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections: 0.2662
• Weighted residual factors for significantly intense reflections: 0.2166
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No