Information card for entry 7023907

Structure parameters

• Formula: C60 H56 Fe N22 O4 S2
• Calculated formula: C60 H56 Fe N22 O4 S2
• 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: 10.486 ± 0.002 Å
• b: 12.423 ± 0.003 Å
• c: 13.133 ± 0.003 Å
• α: 71.52 ± 0.03°
• β: 72.1 ± 0.03°
• γ: 66.56 ± 0.03°
• Cell volume: 1456 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No