Information card for entry 7203351

Structure parameters

• Formula: C68 H52 Fe N26 O2 S2
• Calculated formula: C68 H48 Fe N26 O2 S2
• Title of publication: Spin transition in a triazine-based Fe(<small>II</small>) complex: variable-temperature structural, thermal, magnetic and spectroscopic studies
• Authors of publication: Manuel Quesada; Maria Monrabal; Guillem Aromí; Víctor A. de la Peña-O'Shea; Martí Gich; Elies Molins; Olivier Roubeau; Simon J. Teat; Elizabeth J. MacLean; Patrick Gamez; Jan Reedijk
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 2669
• a: 11.7151 ± 0.0007 Å
• b: 12.8256 ± 0.0008 Å
• c: 13.0725 ± 0.0008 Å
• α: 95.35 ± 0.001°
• β: 111.716 ± 0.001°
• γ: 116.379 ± 0.001°
• Cell volume: 1554.48 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.6923 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No