Information card for entry 7116975

Structure parameters

• Formula: C32 H30 N O
• Calculated formula: C28 H32 N2 O2
• SMILES: c1(cc(c(/C=C/c2ccncc2)cc1OCCCC)OCCCC)/C=C/c1ccncc1
• Title of publication: Role of synergistic pi-pi stacking and X-H^...^Cl (X = C, N, O) H-bonding interactions in gelation and gel phase crystallization
• Authors of publication: Subham Bhattacharjee; Santanu Bhattacharya
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7019
• a: 27.745 ± 0.009 Å
• b: 27.745 ± 0.009 Å
• c: 6.4943 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4999 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1714
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No