Information card for entry 1520289

Structure parameters

• Formula: C37 H27 Cr N Na O14 S24
• Calculated formula: C37 H27 Cr N Na O14 S24
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1SC2=C(SC1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1(=O)O[Cr]23(OC(=O)C(O2)=O)(OC(=O)C(=O)O3)OC1=O.CN(=O)=O.[Na+]
• Title of publication: C37H27CrNNaO14S24
• 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: 1234
• a: 10.455 ± 0.0004 Å
• b: 14.6532 ± 0.0008 Å
• c: 18.1135 ± 0.001 Å
• α: 90°
• β: 94.095 ± 0.002°
• γ: 90°
• Cell volume: 2767.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No