Information card for entry 7032258

Structure parameters

• Formula: C36 H28 Fe3 N10 S2
• Calculated formula: C36 H28 Fe3 N10 S2
• SMILES: C(=N[Fe]12(N=C=S)([n]3ccccc3c3cn([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)n[n]13)[n]1ccccc1c1cn([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)n[n]21)=S
• Title of publication: Ferrocene-appended ligands for use in spin crossover-redox "hybrid" complexes of iron(ii) and cobalt(ii).
• Authors of publication: Scott, Hayley S.; Gartshore, Christopher J.; Guo, Si-Xuan; Moubaraki, Boujemaa; Bond, Alan M.; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 40
• Pages of publication: 15212 - 15220
• a: 7.94 ± 0.0016 Å
• b: 10.66 ± 0.002 Å
• c: 11.81 ± 0.002 Å
• α: 113.84 ± 0.03°
• β: 92.39 ± 0.03°
• γ: 108.15 ± 0.03°
• Cell volume: 852.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No