Information card for entry 7130822

Structure parameters

• Formula: C43 H49 Ca N5 Si2
• Calculated formula: C43 H49 Ca N5 Si2
• SMILES: [Ca]123456(N([Si](C)(C)C)[Si](C)(C)C)[c]78[c]3([c]31[c]2([c]57cccc8)cccc3)CCN1C=4N(C=C1)CN1C=6N(C=C1)CCC1c2c(c3c1cccc3)cccc2
• 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: 9.5409 ± 0.0002 Å
• b: 15.2405 ± 0.0002 Å
• c: 15.82 ± 0.0002 Å
• α: 111.179 ± 0.002°
• β: 105.993 ± 0.001°
• γ: 97.243 ± 0.001°
• Cell volume: 1995.57 ± 0.07 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No