Information card for entry 1520290

Structure parameters

• Formula: C30 H26 Cl4 Fe O S24
• Calculated formula: C30 H26 Cl4 Fe O S24
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[Fe](Cl)(Cl)(Cl)[Cl-].O
• Title of publication: C30H26Cl4FeOS24
• Authors of publication: Martin, Lee; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1235
• a: 8.8505 ± 0.0002 Å
• b: 16.2148 ± 0.0005 Å
• c: 16.5501 ± 0.0004 Å
• α: 96.967 ± 0.001°
• β: 93.664 ± 0.002°
• γ: 90.307 ± 0.002°
• Cell volume: 2352.53 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No