Information card for entry 7027243

Structure parameters

• Formula: C13 H12 Fe0.5 N3 S
• Calculated formula: C13 H12 Fe0.5 N3 S
• Title of publication: Structural analysis and magnetic properties of the 1-D compounds [M(NCS)2bpa2] [M = Fe, Co, Ni and bpa = 1,2-bis(4-pyridyl)ethane]
• Authors of publication: Hernández, Margarita L.; Barandika, M. Gotzone; Urtiaga, M. Karmele; Cortés, Roberto; Lezama, Luis; Arriortua, M. Isabel; Rojo, Teófilo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 1401
• a: 19.077 ± 0.004 Å
• b: 9.995 ± 0.003 Å
• c: 14.588 ± 0.004 Å
• α: 90 ± 0.02°
• β: 110.23 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 2610 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No