Information card for entry 4065860

Structure parameters

• Formula: C62 H102 Ca3 I4 N8
• Calculated formula: C62 H102 Ca3 I4 N8
• Title of publication: A [I−Ca−I−Ca−I−Ca−I]2+Chain Stabilized by Two Chelating β-Diketiminate Ligands
• Authors of publication: Sarish, Sankaranarayana Pillai; Jana, Anukul; Roesky, Herbert W.; Schulz, Thomas; Stalke, Dietmar
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2901
• a: 15.55 ± 0.006 Å
• b: 16.668 ± 0.006 Å
• c: 14.904 ± 0.005 Å
• α: 90°
• β: 116.273 ± 0.008°
• γ: 90°
• Cell volume: 3464 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No