Information card for entry 7061516

Structure parameters

• Formula: C14 H16 B2 Cl6 Fe N18
• Calculated formula: C14 H16 B2 Cl6 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: 8.246 ± 0.0004 Å
• b: 12.1991 ± 0.0004 Å
• c: 14.6014 ± 0.0006 Å
• α: 90°
• β: 105.973 ± 0.004°
• γ: 90°
• Cell volume: 1412.1 ± 0.1 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 K
• Number of distinct elements: 6
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No