Information card for entry 7035217

Structure parameters

• Formula: C156 H202 Cl2 Co6 Fe6 N20 O44
• Calculated formula: C156 H202 Cl2 Co6 Fe6 N20 O44
• SMILES: c12c(cccc1)C=[N]1C3(C)C[O]4[Fe]567([O](C3)[Co]381([N](=Cc1c(O3)cccc1)C(C)(C[O]58)C[O]6[Fe]135([Cl]7)[OH]CC6([N]7[Co]89([N](=Cc%10c(cccc%10)O8)C(C)(C[O]39)CO5)(Oc3c(cccc3)C=7)[O]1C6)C)O2)[O]1CC2([N]3=Cc5c(cccc5)O[Co]5673[N](=Cc3c(O5)cccc3)C3(C)C[O]5[Fe]41([O]1CC4([N]8=Cc9c(O[Co]%10%11%128[N](=Cc8c(cccc8)O%11)C8(C)C[O]%11[Fe]%13%14%15%16[O](CC%17(C)[N]%18=Cc%19c(cccc%19)O[Co]%19%20%18([N](=Cc%18c(O%19)cccc%18)C(C)(C[O]%14%20)C[O]%15[Fe]%14%15%18([Cl]%16)[OH]CC%16([N]%19=Cc%20c(cccc%20)O[Co]%20%21%19([N](=Cc%19c(cccc%19)O%20)C(C)(C[O]%15%21)CO%18)[O]%14C%16)C)[O]%13C%17)[Fe]51%11([O]%10C4)[O]%12C8)cccc9)C)([O]6C3)[O]7C2)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.N(C=O)(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.N(C=O)(C)C
• Title of publication: Direct synthesis of a {CoFe} dodecanuclear complex, revealing an unprecedented molecular structure type.
• Authors of publication: Chygorin, Eduard N.; Kokozay, Vladimir N.; Omelchenko, Irina V.; Shishkin, Oleg V.; Titiš, Ján; Boča, Roman; Nesterov, Dmytro S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 10918 - 10922
• a: 20.1418 ± 0.0013 Å
• b: 13.1796 ± 0.001 Å
• c: 39.621 ± 0.002 Å
• α: 90°
• β: 92.784 ± 0.005°
• γ: 90°
• Cell volume: 10505.4 ± 1.2 ų
• Cell temperature: 101.5 K
• Ambient diffraction temperature: 101.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No