Information card for entry 7214109

Structure parameters

• Formula: C61.99 H55.99 N6 Ni S2
• Calculated formula: C61.984 H55.98 N6 Ni S2
• Title of publication: Temperature-dependent guest reorientation: a reversible order‒disorder transformation in a single crystal
• Authors of publication: Lusi, Matteo; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 36
• a: 10.6221 ± 0.0007 Å
• b: 23.1917 ± 0.0016 Å
• c: 23.0275 ± 0.0015 Å
• α: 90°
• β: 99.649 ± 0.004°
• γ: 90°
• Cell volume: 5592.4 ± 0.6 ų
• Cell temperature: 313 ± 2 K
• Ambient diffraction temperature: 313 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No