Information card for entry 7056019

Structure parameters

• Formula: C38 H50 N8 Ni O3
• Calculated formula: C38 H50 N8 Ni O3
• SMILES: [Ni](C#N)(C#N)(C#N)C#N.O(c1ccc(C[n+]2ccn(C)c2)cc1)CCCCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C.O
• Title of publication: Bolaamphiphilic liquid crystals based on bis-imidazolium cations
• Authors of publication: Al Abbas, Alexandre; Heinrich, Benoît; L'Her, Matthieu; Couzigné, Emilie; Welter, Richard; Douce, Laurent
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2604
• a: 8.84 ± 0.0003 Å
• b: 9.313 ± 0.0004 Å
• c: 24.989 ± 0.0005 Å
• α: 90.611 ± 0.002°
• β: 99.078 ± 0.002°
• γ: 108.899 ± 0.0013°
• Cell volume: 1917.78 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No