Information card for entry 7061517

Structure parameters

• Formula: C26 H56 B2 Fe N18 O7 S7
• Calculated formula: C26.0004 H56.0012 B2 Fe N18 O7.0002 S7.0002
• 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: 13.3415 ± 0.0003 Å
• b: 13.3415 ± 0.0003 Å
• c: 48.9618 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7547.4 ± 0.3 ų
• Cell temperature: 159.9 ± 0.2 K
• Ambient diffraction temperature: 159.9 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No