Information card for entry 7232679

Structure parameters

• Formula: C44 H48 N8 Na2 O10
• Calculated formula: C44 H48 N8 Na2 O10
• SMILES: [Na]12345([N]#CC(=C6C=CC(C=C6)=C(C#[N][Na]6789([N]#CC(=C%10C=CC(C=C%10)=C(C#[N]5)C#N)C#N)[O]5CC[O]6CC[O]7CC[O]8CC[O]9CC5)C#N)C#N)[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5
• Title of publication: Crown ether alkali metal TCNQ complexes revisited – the impact of smaller cation complexes on their solid-state architecture and properties
• Authors of publication: Yan, Bingjia; Horton, Peter N.; Russell, Andrea E.; Wedge, Christopher J.; Weston, Simon C.; Grossel, Martin C.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 3273
• a: 9.2736 ± 0.0006 Å
• b: 11.0659 ± 0.0007 Å
• c: 11.868 ± 0.0006 Å
• α: 83.741 ± 0.005°
• β: 89.921 ± 0.004°
• γ: 68.591 ± 0.006°
• Cell volume: 1126.14 ± 0.13 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: 0.1133
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No