Information card for entry 7214108

Structure parameters

• Formula: C62 H56 N6 Ni S2
• Calculated formula: C61.968 H55.96 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: 10.5793 ± 0.0002 Å
• b: 23.1141 ± 0.0004 Å
• c: 22.866 ± 0.0004 Å
• α: 90°
• β: 99.516 ± 0.001°
• γ: 90°
• Cell volume: 5514.5 ± 0.17 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.1116
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No