Information card for entry 7200501

Structure parameters

• Formula: C12 H8 N5
• Calculated formula: C12 H8 N5
• 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: 6.731 ± 0.001 Å
• b: 9.996 ± 0.002 Å
• c: 16.489 ± 0.004 Å
• α: 90°
• β: 95.235 ± 0.019°
• γ: 90°
• Cell volume: 1104.8 ± 0.4 ų
• Cell temperature: 50 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
• Method of determination: powder diffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No