Information card for entry 7244034

Structure parameters

• Formula: C30 H25 N5 O2
• Calculated formula: C30 H27 N5 O2
• SMILES: Oc1ccc(C(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.N#CC.N#CC
• Title of publication: Supramolecular helical self-assembly of small peptides
• Authors of publication: Giri, Rajat Subhra; Mandal, Bhubaneswar
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 10 - 32
• a: 11.5136 ± 0.0005 Å
• b: 14.4562 ± 0.0005 Å
• c: 16.368 ± 0.0006 Å
• α: 75.824 ± 0.003°
• β: 85.556 ± 0.003°
• γ: 89.48 ± 0.003°
• Cell volume: 2633.3 ± 0.18 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No