Information card for entry 7023565

Structure parameters

• Formula: C205 H145 F36 Fe17 N71 O16 P6
• Calculated formula: C189 H117 F36 Fe17 N63 O16 P6
• SMILES: c1c2c3cc4c5[n]6[Fe]789[n]4n3[Fe]34%10([n]2ccc1)[n]1ccccc1c1n3[n]2c(c1)c1[n]3c(ccc1)c1n%11[Fe]%12%1323[O]2[Fe]3%14%15([n]%16n%17c%18c%19[n](cccc%19)[Fe]%19%20%21%17[n]%17ccccc%17c%17cc%22c%23[n]%24c(c%25cc%26c%27cccc[n]%27[Fe]%27%28%29%30n%26[n]%25[Fe]%25%24([n]%22n%19%17)[O]4[Fe]4%17%19([O]7[Fe]7%22([n]%24ccccc%24c%24n7[n]7c(c%24)c%24[n]%26c(ccc%24)c%24n([Fe]27%26([O]%10%19)[n]2n%14c(c7[n]3c(c%16c%18)ccc7)cc2c2ccccn2)[n]%13c(c%24)c2ccccn2)([n]2ccccc2c2cc3c7[n]%10c(c%13cc%14c%16cccc[n]%16[Fe]%16%18%19%24n%14[n]%13[Fe]%10([n]3n%222)([O]%204)[O]2[Fe]34([O]%25%19)([O]9%29)[O]9[Fe]%10%132([n]2ccccc2c2cc(c6ccc5)[n]8n%102)[n]2ccccc2c2n%13[n]5c(c2)c2[n]6c(ccc2)c2n8[Fe]%1056([O]%243)[O]3[Fe]569([n]9n%28c(c%13[n]%27cccc%13)cc9c9[n]5c(ccc9)c5n6[n]%10c(c5)c5ccccn5)[n]5n6c(c9[n]%10c(c%13[n](n%18c(c%14[n]%16cccc%14)c%13)[Fe]36%10([O]%304)[n]8c(c2)c2ccccn2)ccc9)cc5c2ccccn2)ccc7)[O]%15%17)[O]%12%21)ccc%23)[n]%11c(c1)c1ccccn1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Triple-stranded ferric helices: a π-π interaction-driven structural hierarchy of Fe5, Fe7, and Fe17 clusters.
• Authors of publication: Shiga, Takuya; Noguchi, Mao; Sato, Hiroki; Matsumoto, Takuto; Newton, Graham N.; Oshio, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 16185 - 16193
• a: 28.011 ± 0.0017 Å
• b: 28.011 ± 0.0017 Å
• c: 25.438 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17285 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No