Information card for entry 4108638

Structure parameters

• Formula: C342 H288 B16 Co8 F64 N72 O6
• Calculated formula: C342 H282 B10 Co8 F40 N72 O6
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CO.CO.CO.[Co]12345[n]6c(cccc6)c6ccn(Cc7cccc8c7cccc8Cn7ccc8c9cccc[n]9[Co]9%10%11([n]%12c(ccn%12c%12cccc[n]9%12)Cc9cccc%12c9cccc%12Cn9ccc%12c%13cccc[n]%13[Co]%13%14%15([n]%16c(cccc%16)c%16ccn(Cc%17c%18cccc(Cn%19ccc%20c%21cccc[n]%21[Co]%21%22%23([n]%24c(cccc%24)c%24ccn(Cc%25cccc%26c%25cccc%26Cn%25ccc%26c%27cccc[n]%27[Co]%27%28([n]%25%26)([n]%25c(cccc%25)n%25ccc(Cc%26cccc%29c%26cccc%29Cn%26ccc%29c%30cccc[n]%30[Co]%30%31([n]%32c(cccc%32)c%32ccn(Cc%33c%34cccc(Cn%35ccc(c%36cccc[n]4%36)[n]5%35)c%34ccc%33)[n]%30%32)([n]4c(cccc4)c4ccn(Cc5c%30cccc(Cn%32ccc%33c%34cccc[n]%34[Co]%34%35([n]%36c(cccc%36)c%36ccn(Cc%37c%38cccc(Cn%39ccc(c%40cccc[n]%22%40)[n]%23%39)c%38ccc%37)[n]%34%36)([n]%32%33)[n]%22c(cccc%22)c%22ccn(Cc%23c%32cccc(Cn%33ccc(c%34cccc[n]%10%34)[n]%11%33)c%32ccc%23)[n]%35%22)c%30ccc5)[n]%314)[n]%26%29)[n]%27%25)[n]4c(cccc4)c4ccn(Cc5cccc%10c5cccc%10Cn5ccc%10[n]5[Co]5%11([n]%22c(cccc%22)c%22ccn(Cc%23cccc%25c%23cccc%25Cn%23ccc(c%25cccc[n]%14%25)[n]%15%23)[n]5%22)([n]5c(cccc5)c5ccn(Cc%14c%15cccc(Cn%22ccc(c%23cccc[n]2%23)[n]3%22)c%15ccc%14)[n]%115)[n]2c%10cccc2)[n]%284)[n]%21%24)[n]%19%20)c%18ccc%17)[n]%13%16)[n]9%12)[n]78)[n]16.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CO.CO.CO
• Title of publication: Octanuclear Cubic Coordination Cages
• Authors of publication: Ian S. Tidmarsh; Thomas B. Faust; Harry Adams; Lindsay P. Harding; Luca Russo; William Clegg; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15167 - 15175
• a: 32.9366 ± 0.0013 Å
• b: 29.9278 ± 0.0012 Å
• c: 39.8346 ± 0.0015 Å
• α: 90°
• β: 96.502 ± 0.002°
• γ: 90°
• Cell volume: 39013 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No