Information card for entry 7018591

Structure parameters

• Formula: C80 H144 Fe4 N12 S12
• Calculated formula: C80 H144 Fe4 N12 S12
• SMILES: [Fe]123([S]4[Fe]56([S]7[Fe]8([S]2[Fe]247SC(=C(S2)C#N)C#N)([S]15)SC(=C(S8)C#N)C#N)SC(=C(S6)C#N)C#N)SC(=C(S3)C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Super reduced Fe(4)S(4) cluster of Balch's dithiolene series.
• Authors of publication: Begum, Ameerunisha; Moula, Golam; Bose, Moumita; Sarkar, Sabyasachi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3536 - 3540
• a: 30.853 ± 0.007 Å
• b: 11.326 ± 0.002 Å
• c: 31.285 ± 0.007 Å
• α: 90°
• β: 116.611 ± 0.003°
• γ: 90°
• Cell volume: 9774 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2802
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.3237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No