Information card for entry 7118355

Structure parameters

• Formula: C69 H87 Fe3 N6 S3
• Calculated formula: C63 H81 Fe3 N6 S3
• SMILES: C1c2c(CC)c3CN4C(=CC(C)=[N]5Cc6c(c7CN8[Fe]9([N]1=C(C=C8C)C)S[Fe]45S[Fe]1([N](Cc(c2CC)c3CC)=C(C=C(C)N1Cc(c7CC)c6CC)C)S9)CC)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A [3Fe-3S](3+) cluster with exclusively μ-sulfide donors.
• Authors of publication: Lee, Yousoon; Jeon, Ie-Rang; Abboud, Khalil A.; García-Serres, Ricardo; Shearer, Jason; Murray, Leslie J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1174 - 1177
• a: 16.8444 ± 0.001 Å
• b: 16.8444 ± 0.001 Å
• c: 12.6713 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3113.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No