Information card for entry 1514242

Structure parameters

• Chemical name: HDCTA
• Formula: C4 H N5
• Calculated formula: C4 H N5
• SMILES: n1[nH]nc(c1C#N)C#N
• Title of publication: Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI
• Authors of publication: McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 15
• Pages of publication: 7781
• a: 6.0001 ± 0.0002 Å
• b: 11.0822 ± 0.0004 Å
• c: 7.5504 ± 0.0002 Å
• α: 90°
• β: 94.0457 ± 0.0016°
• γ: 90°
• Cell volume: 500.81 ± 0.03 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No