Information card for entry 7010086

Structure parameters

• Formula: C37 H51 Fe N12 Ni2 O6 S3
• Calculated formula: C37 H51 Fe N12 Ni2 O6 S3
• SMILES: [Fe]123(N=C=S)(O[N]4[Ni]56(N=C=S)([OH2])[O]7[Ni]89(N=C=S)([OH2])[O]5c5c(C=[N]9CCC[N]8=Cc8c7c(C=4)cc(c8)C)cc(cc5C=[N]6O1)C)[N]1(CC[N]2(CC[N]3(CC1)C)C)C.N#CC.N#CC
• Title of publication: On the rational synthesis and properties of exchange-coupled heterotrinuclear systems containing [MAMBMB] and [MAMBMC] cores †
• Authors of publication: Verani, Cláudio Nazari; Rentschler, Eva; Weyhermüller, Thomas; Bill, Eckhard; Chaudhuri, Phalguni
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 4263
• a: 14.095 ± 0.002 Å
• b: 15.534 ± 0.003 Å
• c: 21.134 ± 0.004 Å
• α: 90°
• β: 98.38 ± 0.02°
• γ: 90°
• Cell volume: 4577.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.1119
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No