Information card for entry 7109013

Structure parameters

• Common name: work
• Formula: C58 H48 N6 Ni S2
• Calculated formula: C58 H48 N6 Ni S2
• SMILES: [Ni]([n]1ccc(c2ccccc2)cc1)(N=C=S)([n]1ccc(cc1)c1ccccc1)(N=C=S)([n]1ccc(cc1)c1ccccc1)[n]1ccc(c2ccccc2)cc1.c1ccccc1.c1ccccc1
• Title of publication: Solid-vapour reactions as a post-synthetic modification tool for molecular crystals: the enclathration of benzene and toluene by Werner complexes
• Authors of publication: Matteo Lusi; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2634
• a: 18.502 ± 0.002 Å
• b: 11.9483 ± 0.0014 Å
• c: 23.881 ± 0.003 Å
• α: 90°
• β: 111.591 ± 0.002°
• γ: 90°
• Cell volume: 4908.9 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No