Information card for entry 4331096

Structure parameters

• Formula: C180 H282 N14 Ni20 O76
• Calculated formula: C180 H268 N14 Ni20 O76
• SMILES: C1CC[N]2(Cc3ccccc3)CC[O]3[Ni]4562[O]21[Ni]178([O]=C(C)O7)[O]79CCC[N]%10(Cc%11ccccc%11)[Ni]9%11([OH]CC%10)([O]8C(=O)C)[O]8C(C)=[O][Ni]9%10%12%13[O](C(=[O]6)C)[Ni]278([O]9C(C)=[O]%11)[O]5C(C)=[O][Ni]253([O]=C([O]41)C)[O]1C(C)=[O][Ni]3467[N]8(Cc9ccccc9)CCC[O]93[Ni]3%11%14([O]=C(C)O%11)[O]%11%15CCC[N]%16(Cc%17ccccc%17)CC[OH][Ni]%17%11%18([O]%14C(=O)C)[O](C(C)=[O]2)[Ni]19%15([O]5C(C)=[O]%17)[O]7C(C)=[O][Ni]12([O]4CC8)([O]=C([O]63)C)[O]3C(C)=[O][Ni]4567[N]8(Cc9ccccc9)CCC[O]94[Ni]4%11%14([O]=C(C)O%11)[O]%11%15CCC[N]%17(Cc%19ccccc%19)CC[OH][Ni]%19%11%17([O]%14C(=O)C)[O](C(C)=[O]1)[Ni]39%15([O]2C(C)=[O]%19)[O]5C(C)=[O][Ni]12([O]6CC%16)([O]=C([O]74)C)[O]3C(C)=[O][Ni]4568[N](CC[O]%125)(Cc5ccccc5)CCC[O]54[Ni]47([O]6C(=[O]%13)C)([O]=C(C)O7)[O]67CCC[N]8(Cc9ccccc9)CC[OH][Ni]968([O]4C(=O)C)[O](C(C)=[O]1)[Ni]357([O]%18C(=[O]%10)C)[O]2C(C)=[O]9.N#CC.N#CC.C(OCC)C.N#CC.N#CC.N#CC.N#CC.C(C)OCC.C(C)OCC.C(C)OCC
• Title of publication: Wheel-Shaped Icosanuclear Homo- and Heterometallic Complexes of NiII, CoII, and CuII Ions Supported by Unsymmetrical Aminoalcohol Ligands
• Authors of publication: Takayuki Nakajima; Keiko Seto; Fumihiro Horikawa; Isao Shimizu; Andreas Scheurer; Bunsho Kure; Takashi Kajiwara; Tomoaki Tanase; Masahiro Mikuriya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12503 - 12510
• a: 22.6978 ± 0.0006 Å
• b: 22.6978 ± 0.0006 Å
• c: 22.9284 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11812.5 ± 0.6 ų
• Cell temperature: 163 K
• Ambient diffraction temperature: 163 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No