Information card for entry 7026804

Structure parameters

• Formula: C78 H52 Fe3 N26 S6
• Calculated formula: C78 H52 Fe3 N26 S6
• SMILES: c1cccc2[n]1[Fe]1(N=C=S)([n]3ccccc3c3[n]1[n]1c(c4cccc[n]4[Fe]41([n]1ccccc1c1[n]4nc(c4ccccn4)n1c1ccccc1)(N=C=S)N=C=S)n3c1ccccc1)([n]1c2n(c2c3cccc[n]3[Fe]3([n]12)([n]1ccccc1c1[n]3nc(c2ccccn2)n1c1ccccc1)(N=C=S)N=C=S)c1ccccc1)N=C=S
• Title of publication: When three is not a crowd: the first trinuclear complexes of N4-substituted-3,5-dipyridyl-1,2,4-triazole ligands, [Fe(II)3(Rdpt)4(NCS)6].
• Authors of publication: Kitchen, Jonathan A.; Jameson, Guy N. L.; Milway, Victoria A.; Tallon, Jeffery L.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7637 - 7639
• a: 12.326 ± 0.0006 Å
• b: 14.0041 ± 0.0008 Å
• c: 14.114 ± 0.0013 Å
• α: 114.11 ± 0.003°
• β: 113.698 ± 0.003°
• γ: 96.908 ± 0.002°
• Cell volume: 1914.7 ± 0.2 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No