Information card for entry 7057653

Structure parameters

• Formula: C38 H60 N14 Ni S6
• Calculated formula: C38 H60 N14 Ni S6
• Title of publication: Structural and physical properties of a new reversible and continuous thermochromic ionic liquid in a wide temperature interval: [BMIM]4[Ni(NCS)6]
• Authors of publication: López Lago, Elena; Seijas, Julio A.; de Pedro, Imanol; Rodríguez Fernández, Jesús; Vázquez-Tato, M. Pilar; González, Jesús Antonio; Rilo, Esther; Segade, Luisa; Cabeza, Oscar; Rodríguez Fernández, Carlos Damián; Arosa, Yago; Algnamat, Bilal S.; Varela, Luis M.; Troncoso, Jacobo; de la Fuente, Raúl
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 15561
• a: 13.8117 ± 0.0012 Å
• b: 16.9565 ± 0.0013 Å
• c: 23.0805 ± 0.0018 Å
• α: 90°
• β: 103.607 ± 0.004°
• γ: 90°
• Cell volume: 5253.7 ± 0.7 ų
• Cell temperature: 320 ± 2 K
• Ambient diffraction temperature: 320 ± 2 K
• Number of distinct elements: 5
• 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: 0.1667
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No