Information card for entry 7130821

Structure parameters

• Formula: C49 H43 Ca N4
• Calculated formula: C49 H43 Ca N4
• SMILES: [Ca]123456789%10%11%12[c]%13%14[c]4([c]43cccc[c]64[c]1%14cccc%13)CCN1C=CN(CN3C=9N(CCc4[c]62[c]%12(c2c4cccc2)[cH]7[cH]%10[cH]8[cH]56)C=C3)C%111.c1ccccc1.c1ccccc1
• 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: 18.9502 ± 0.0002 Å
• b: 9.6145 ± 0.0001 Å
• c: 21.1384 ± 0.0002 Å
• α: 90°
• β: 104.113 ± 0.001°
• γ: 90°
• Cell volume: 3735.1 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No