Information card for entry 2243712

Structure parameters

• Chemical name: <i>catena</i>-Poly[[tetrakis(1-methylpyrrolidin-2-one-κ<i>O</i>)calcium(II)]-μ-(<i>E</i>)-1,1'-dimethyl-2,2'-dioxo-1,1',2,2'-tetrahydro-[3,3'-bipyrrolylidene]-5,5'-bis(thiolato)-κ^2^<i>O</i>:<i>O</i>']
• Formula: C30 H44 Ca N6 O6 S2
• Calculated formula: C30 H44 Ca N6 O6 S2
• Title of publication: Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methylpyrrolidin-2-one
• Authors of publication: Butcher, Ray J.; Purdy, Andrew P.; Brown, Paul A.; Gunlycke, Daniel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 70 - 74
• a: 8.6686 ± 0.0013 Å
• b: 10.519 ± 0.0015 Å
• c: 18.998 ± 0.003 Å
• α: 75.488 ± 0.009°
• β: 76.847 ± 0.007°
• γ: 80.905 ± 0.006°
• Cell volume: 1623.7 ± 0.4 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: 0.1812
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2506
• Weighted residual factors for all reflections included in the refinement: 0.3009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes