Information card for entry 7023904

Structure parameters

• Formula: C48 H60 Fe N18 O4 S2
• Calculated formula: C48 H60 Fe N18 O4 S2
• SMILES: C(=N[Fe]123([n]4c(cccc4)N(c4cccc[n]14)c1nc(nc(n1)N1CCOCCOCCN(c4nc(N(c5cccc[n]35)c3cccc[n]23)nc(n4)N(CC)CC)CCOCCOCC1)N(CC)CC)N=C=S)=S
• Title of publication: Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(ii) derivatives: magnetism, photomagnetism and cooperativity.
• Authors of publication: Scott, Hayley S.; Ross, Tamsyn M.; Chilton, Nicholas F.; Gass, Ian A.; Moubaraki, Boujemaa; Chastanet, Guillaume; Paradis, Nicolas; Lètard, Jean-François; Vignesh, Kuduva R.; Rajaraman, Gopalan; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 47
• Pages of publication: 16494 - 16509
• a: 16.646 ± 0.003 Å
• b: 19.181 ± 0.004 Å
• c: 17.078 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5452.8 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No