Information card for entry 7023901

Structure parameters

• Formula: C36 H36 Cl2 Fe N16 S2
• Calculated formula: C36 H36 Cl2 Fe N16 S2
• SMILES: [Fe]12(N=C=S)(N=C=S)([n]3ccccc3N(c3cccc[n]13)c1nc(nc(n1)N(CC)CC)Cl)[n]1ccccc1N(c1cccc[n]21)c1nc(nc(n1)N(CC)CC)Cl
• 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: 10.151 ± 0.002 Å
• b: 16.53 ± 0.003 Å
• c: 12.11 ± 0.002 Å
• α: 90°
• β: 105.5 ± 0.03°
• γ: 90°
• Cell volume: 1958.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71071 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No