Information card for entry 2201554

Structure parameters

• Chemical name: 4,4'-[2,2'-(Piperidin-1,4-diyldiethylene)di(tosylimino)]diphthalonitrile
• Formula: C38 H36 N8 O4 S2
• Calculated formula: C38 H36 N8 O4 S2
• SMILES: N#Cc1cc(ccc1C#N)N(S(=O)(=O)c1ccc(cc1)C)CCN1CCN(CC1)CCN(S(=O)(=O)c1ccc(cc1)C)c1ccc(c(c1)C#N)C#N
• Title of publication: 4,4'-[2,2'-(Piperidine-1,4-diyldiethylene)di(tosylimino)]diphthalonitrile
• Authors of publication: Çoruh, Ufuk; Akdemir, Nesuhi; Ag̃ar, Erbil; Vázquez-López, Ezequiel M.; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o896 - o897
• a: 8.4238 ± 0.0011 Å
• b: 29.217 ± 0.004 Å
• c: 7.712 ± 0.0011 Å
• α: 90°
• β: 98.052 ± 0.003°
• γ: 90°
• Cell volume: 1879.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2177
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes