Information card for entry 7061521

Structure parameters

• Formula: C14 H22 B2 Fe N18 O2
• Calculated formula: C14 H22 B2 Fe N18 O2
• 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: 10.4567 ± 0.0008 Å
• b: 8.2415 ± 0.0005 Å
• c: 13.9101 ± 0.0008 Å
• α: 90°
• β: 99.208 ± 0.007°
• γ: 90°
• Cell volume: 1183.31 ± 0.14 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No