Information card for entry 7236493

Structure parameters

• Formula: C12 H26 B2 Fe N18 O6
• Calculated formula: C12 H26 B2 Fe N18 O6
• 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: 10.914 ± 0.0009 Å
• b: 20.5461 ± 0.0015 Å
• c: 11.5001 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2578.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No