Information card for entry 4319005

Structure parameters

• Formula: C68 H126 Cr2 O16 S2
• Calculated formula: C68 H126 Cr2 O16 S2
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)[S]1c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Cr]31(O2)([OH]C)[O](C)[Cr]12(Oc4c(cc(cc4[S]2c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O1)C(C)(C)C)C(C)(C)C)([OH]C)[O]3C.CO.CO.CO.CO.CO.CO.CO.CO
• Title of publication: The Methanol-Methanolate CH3OH...OCH3-Bridging Ligand: Tuning of Exchange Coupling by Hydrogen Bonds in Dimethoxo-Bridged Dichromium(III) Complexes
• Authors of publication: Tapan Kanti Paine; Thomas Weyhermüller; Karl Wieghardt; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6538 - 6540
• a: 11.3458 ± 0.0009 Å
• b: 12.993 ± 0.001 Å
• c: 13.577 ± 0.001 Å
• α: 82.99 ± 0.01°
• β: 86.35 ± 0.01°
• γ: 87.86 ± 0.01°
• Cell volume: 1981.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0999
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections: 0.1986
• Weighted residual factors for significantly intense reflections: 0.173
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No