Information card for entry 2225771

Structure parameters

• Chemical name: <i>trans</i>-tetraaquabis{(<i>E</i>)-2-cyano-1- [(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1- thiolato}calcium(II) diethyl ether disolvate
• Formula: C44 H58 Ca N4 O12 S4
• Calculated formula: C44 H58 Ca N4 O12 S4
• Title of publication: <i>trans</i>-Tetraaquabis{(<i>E</i>)-2-cyano-1-[(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1-thiolato}calcium(II) diethyl ether disolvate
• Authors of publication: Elgemeie, Galal H.; Fathy, Nahed M.; Shaarawi, Sayed; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m554 - m555
• a: 7.8665 ± 0.0003 Å
• b: 12.4361 ± 0.0005 Å
• c: 13.8045 ± 0.0006 Å
• α: 103.692 ± 0.004°
• β: 99.963 ± 0.004°
• γ: 101.609 ± 0.003°
• Cell volume: 1250.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes