Information card for entry 7214106

Structure parameters

• Formula: C62 H56 N6 Ni S2
• Calculated formula: C62 H56 N6 Ni S2
• SMILES: [Ni](N=C=S)(N=C=S)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1.c1(cc(ccc1)C)C.c1ccc(C)cc1C
• 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: 10.477 ± 0.0004 Å
• b: 23.0584 ± 0.001 Å
• c: 22.7761 ± 0.0009 Å
• α: 90°
• β: 99.028 ± 0.002°
• γ: 90°
• Cell volume: 5434.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No