Information card for entry 7116256

Structure parameters

• Chemical name: TW-4py-der 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole
• Formula: C18 H16 N6
• Calculated formula: C18 H16 N6
• SMILES: c1(n(ccn1)Cc1ccncc1)c1n(ccn1)Cc1ccncc1
• Title of publication: Stabilizing volatile liquid chemicals using co-crystallization.
• Authors of publication: Aakeröy, Christer B; Wijethunga, Tharanga K.; Benton, Joshua; Desper, John
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2425 - 2428
• a: 5.1637 ± 0.0009 Å
• b: 16.705 ± 0.003 Å
• c: 9.1021 ± 0.0016 Å
• α: 90°
• β: 98.398 ± 0.006°
• γ: 90°
• Cell volume: 776.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.319
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No