Information card for entry 7130823

Structure parameters

• Formula: C57 H65 Li2 N5 Si2
• Calculated formula: C57 H65 Li2 N5 Si2
• Title of publication: [(Flu)-(CH2)2-(NHC)-CH2-(NHC)-(CH2)2-(Flu)]2-: an ‘all-organic’ hybrid and flexible ligand that enwraps a Ca2+ pseudo-tetrahedrally.
• Authors of publication: Baguli, Sudip; Das, Shovan; Chakraborty, Mahua; Goswami, Santu; Datta, Ayan; Mukherjee, Debabrata
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.1137 ± 0.0001 Å
• b: 30.6579 ± 0.0003 Å
• c: 15.4796 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5748.82 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No