Information card for entry 7014100

Structure parameters

• Common name: Je52
• Formula: C24 H22 B2 F8 Fe N10 O2
• Calculated formula: C24 H22 B2 F8 Fe N10 O2
• SMILES: [Fe]1234([n]5n(ccc5)c5[n]1c(cc(c5)CO)n1[n]2ccc1)[n]1n(c2[n]3c(cc(CO)c2)n2ccc[n]42)ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: The thermal and light induced spin transition in [FeL2](BF4)2 (L = 2,6-dipyrazol-1-yl-4-hydroxymethylpyridine).
• Authors of publication: Money, V. A.; Elhaïk, J; Halcrow, M. A.; Howard, J. A. K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1516 - 1518
• a: 11.974 ± 0.002 Å
• b: 12.001 ± 0.002 Å
• c: 20.014 ± 0.004 Å
• α: 90°
• β: 98.44 ± 0.03°
• γ: 90°
• Cell volume: 2844.9 ± 0.9 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No