Information card for entry 7009340

Structure parameters

• Formula: C56 H40 N4 P2 S4 Zn
• Calculated formula: C56 H40 N4 P2 S4 Zn
• SMILES: [Zn]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal supramolecular motifs for [Ph4P]+ salts of [M(mnt)2]2−, [M(mnt)2]−, [{M(mnt)2}2]2−, [M(mnt)3]3− and [M(mnt)3]2− (mnt2− = maleonitriledithiolate) †
• Authors of publication: Lewis, Gareth R.; Dance, Ian
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3176
• a: 17.5248 ± 0.0007 Å
• b: 16.7568 ± 0.0007 Å
• c: 18.3862 ± 0.0007 Å
• α: 90°
• β: 110.155 ± 0.01°
• γ: 90°
• Cell volume: 5068.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1477
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No