Information card for entry 7061518

Structure parameters

• Formula: C12 H14 B2 Fe N18
• Calculated formula: C12 H14 B2 Fe N18
• Title of publication: Solvatomorphism, polymorphism and spin crossover in bis[hydrotris(1,2,3-triazol-1-yl)borate]iron(ii)
• Authors of publication: Horniichuk, Oleksandr Ye.; Ridier, Karl; Molnár, Gábor; Kotsyubynsky, Volodymyr O.; Shova, Sergiu; Amirkhanov, Vladimir M.; Gural'skiy, Il’ya A.; Salmon, Lionel; Bousseksou, Azzedine
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11734 - 11740
• a: 8.2563 ± 0.0013 Å
• b: 8.2491 ± 0.0019 Å
• c: 15.902 ± 0.004 Å
• α: 90°
• β: 100.91 ± 0.02°
• γ: 90°
• Cell volume: 1063.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2663
• Residual factor for significantly intense reflections: 0.241
• Weighted residual factors for significantly intense reflections: 0.5271
• Weighted residual factors for all reflections included in the refinement: 0.5393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No