Information card for entry 4036941

Structure parameters

• Formula: C14 H7 N4 Na O2
• Calculated formula: C14 H7 N4 Na O2
• SMILES: C(=O)(c1ccccc1)C(=C(C#N)C#N)C(=C=[N-])C#N.[Na+].O
• Title of publication: Synthesis and X-ray Characterization of Alkali Metal 2-Acyl-1,1,3,3-tetracyanopropenides.
• Authors of publication: Karpov, Sergey V.; Grigor'ev, Arthur A.; Kayukov, Yakov S.; Karpova, Irina V.; Nasakin, Oleg E.; Tafeenko, Victor A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6402 - 6408
• a: 8.1536 ± 0.0002 Å
• b: 10.1851 ± 0.0002 Å
• c: 16.6349 ± 0.0005 Å
• α: 90°
• β: 92.739 ± 0.002°
• γ: 90°
• Cell volume: 1379.87 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No