Information card for entry 7017752

Structure parameters

• Formula: C27.5 H22 Cl3 Fe N10 O1.5 S2 Se2
• Calculated formula: C27.5 H22 Cl3 Fe N10 O1.5 S2 Se2
• Title of publication: Synthesis and mononuclear complexes of the bis-bidentate ligand 2,5-di(2-pyridyl)-1,3,4-thiadiazole (dptd): spin crossover in [Fe(II)(dptd)2(NCSe)2] and [Fe(II)(dptd)2(NCBH3)2]·H2O.
• Authors of publication: Klingele, Julia; Kaase, Dominic; Klingele, Marco H.; Lach, Jochen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1397 - 1406
• a: 7.4967 ± 0.0015 Å
• b: 9.5476 ± 0.0019 Å
• c: 12.647 ± 0.003 Å
• α: 89.64 ± 0.03°
• β: 73.52 ± 0.03°
• γ: 76.81 ± 0.03°
• Cell volume: 843.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No