Information card for entry 7027512

Structure parameters

• Chemical name: iron bis(dicyanamide) dimethanolate
• Formula: C6 H8 Fe N6 O2
• Calculated formula: C6 H8 Fe N6 O2
• Title of publication: Syntheses, structures and magnetism of α-Mn(dca)2, [Mn(dca)2(H2O)2]·H2O, [Mn(dca)2(C2H5OH)2]·(CH3)2CO, [Fe(dca)2(CH3OH)2] and [Mn(dca)2(L)2], where L = pyridine, CH3OH or DMF and dca− = dicyanamide, N(CN)2− †
• Authors of publication: Batten, Stuart R.; Jensen, Paul; Kepert, Cameron J.; Kurmoo, Mohamedally; Moubaraki, Boujemaa; Murray, Keith S.; Price, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 2987
• a: 12.2247 ± 0.0007 Å
• b: 7.3921 ± 0.0005 Å
• c: 6.461 ± 0.0004 Å
• α: 90°
• β: 120.119 ± 0.001°
• γ: 90°
• Cell volume: 505.03 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No