Information card for entry 7200502

Structure parameters

• Formula: C12 H8 N5
• Calculated formula: C12 H8 N5
• SMILES: N#CC(=C(C#N)C#N)C#N.[n+]1(ccccc1)C
• Title of publication: [MeNC5H5]2[TCNE]2 (TCNE = tetracyanoethylene). Single crystal X-ray and neutron diffraction characterization of an exceptionally long 2.8 Å C‒C bond
• Authors of publication: Piccoli, Paula M. B.; Schultz, Arthur J.; Sparkes, Hazel A.; Howard, Judith A. K.; Arif, Atta M.; Dawe, Louise N.; Miller, Joel S.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 686
• a: 6.7484 ± 0.0002 Å
• b: 10.0584 ± 0.0003 Å
• c: 16.5583 ± 0.0005 Å
• α: 90°
• β: 95.276 ± 0.001°
• γ: 90°
• Cell volume: 1119.18 ± 0.06 ų
• Cell temperature: 50 ± 2 K
• Ambient diffraction temperature: 50 ± 2 K
• Number of distinct elements: 3
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No