Information card for entry 7110455

Structure parameters

• Formula: C53 H37 Cr N O13 S32
• Calculated formula: C53 H37 Cr N O13 S32
• SMILES: C1(=O)O[Cr]23(OC(=O)C(=O)O2)(OC1=O)OC(=O)C(=O)O3.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.N#Cc1ccccc1.O.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2
• Title of publication: Polymorphism based on molecular stereoisomerism in tris(oxalato) Cr(III) salts of bedt-ttf [bis(ethylenedithio)tetrathiafulvalene]
• Authors of publication: Martin, Lee; Turner, Scott S.; Day, Peter; Abdul Malik, K. M.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 6
• Pages of publication: 513
• a: 10.278 ± 0.003 Å
• b: 20.13 ± 0.004 Å
• c: 35.078 ± 0.015 Å
• α: 90°
• β: 93.04 ± 0.009°
• γ: 90°
• Cell volume: 7247 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.0945
• Goodness-of-fit parameter for all reflections: 0.841
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No