Information card for entry 7243513

Structure parameters

• Formula: C40 H40 Li N8 O8
• Calculated formula: C40 H40 Li N8 O8
• SMILES: C1C[O]2CC[O]3CC[O]4CC[O]1[Li]156234[O]2CC[O]1CC[O]5CC[O]6CC2.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: Novel TCNQ-stacking motifs in (12-crown-4)-complexes of alkali metal TCNQ salts
• Authors of publication: Yan, Bingjia; Horton, Peter N.; Weston, Simon C.; Russell, Andrea E.; Grossel, Martin C.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 38
• Pages of publication: 6755 - 6760
• a: 8.2066 ± 0.0004 Å
• b: 13.7299 ± 0.0006 Å
• c: 17.8792 ± 0.0008 Å
• α: 72.441 ± 0.004°
• β: 83.006 ± 0.004°
• γ: 86.623 ± 0.004°
• Cell volume: 1905.87 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1237
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No