Information card for entry 7009345

Structure parameters

• Formula: C60 H40 Fe N6 P2 S6
• Calculated formula: C60 H40 Fe N6 P2 S6
• SMILES: C1(S[Fe]23(SC(C#N)=C(S3)C#N)(SC(=C(S2)C#N)C#N)SC=1C#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: 20.401 ± 0.005 Å
• b: 15.487 ± 0.004 Å
• c: 17.965 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5676 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.249
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No