Information card for entry 4336203

Structure parameters

• Formula: C8 H14 Cl3 N3
• Calculated formula: C8 H14 Cl3 N3
• SMILES: ClCc1n[nH]c([n+]1CC(C)C)CCl.[Cl-]
• Title of publication: Effect of N4-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands
• Authors of publication: Jonathan A. Kitchen; Juan Olguín; Rafal Kulmaczewski; Nicholas G. White; Victoria A. Milway; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11185 - 11199
• a: 7.101 ± 0.0006 Å
• b: 7.7425 ± 0.0006 Å
• c: 12.3313 ± 0.001 Å
• α: 102.168 ± 0.003°
• β: 90.296 ± 0.003°
• γ: 112.04 ± 0.003°
• Cell volume: 611.64 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No