Information card for entry 1519463

Structure parameters

• Formula: C66 H48 Cr2 N12 S32
• Calculated formula: C66 H48 Cr2 N12 S32
• SMILES: [Cr]1([n]2ccc(c3c2c2[n]1ccc(c2cc3)C)C)(N=C=S)(N=C=S)(N=C=S)N=C=S.[Cr]1([n]2ccc(c3c2c2[n]1ccc(c2cc3)C)C)(N=C=S)(N=C=S)(N=C=S)N=C=S.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(SCCS2)S1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2
• Title of publication: C66H48Cr2N12S32
• Authors of publication: Turner, Scott S.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 928
• a: 8.656 ± 0.0002 Å
• b: 10.2951 ± 0.0002 Å
• c: 25.0197 ± 0.0005 Å
• α: 82.829 ± 0.001°
• β: 88.605 ± 0.001°
• γ: 73.299 ± 0.001°
• Cell volume: 2118.7 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No