Information card for entry 7236492

Structure parameters

• Formula: C12 H14 B2 Fe N18
• Calculated formula: C12 H14 B2 Fe N18
• Title of publication: Solvatomorphism and structural-spin crossover property relationship in bis[hydrotris(1,2,4-triazol-1-yl)borate]iron(ii)
• Authors of publication: Rat, S.; Ridier, K.; Vendier, L.; Molnár, G.; Salmon, L.; Bousseksou, A.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 24
• Pages of publication: 3271
• a: 13.3332 ± 0.0004 Å
• b: 8.7654 ± 0.0002 Å
• c: 17.6823 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2066.55 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No