Information card for entry 7247604

Structure parameters

• Formula: C33 H50 N2 O2
• Calculated formula: C33 H50 N2 O2
• SMILES: Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/CCC/N=C/c1cc(C(C)(C)C)cc(c1O)C(C)(C)C
• Title of publication: Linker size dependent mechanical properties of di-imine based molecular crystals
• Authors of publication: Manoharan, Deepak; Ahmad, Shamim; Tothadi, Srinu; Emmerling, Franziska; Bhattacharya, Biswajit; Ghosh, Soumyajit
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 46
• Pages of publication: 6416 - 6423
• a: 10.9128 ± 0.0012 Å
• b: 10.0522 ± 0.0009 Å
• c: 29.338 ± 0.003 Å
• α: 90°
• β: 90.55 ± 0.004°
• γ: 90°
• Cell volume: 3218.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.1355
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.3022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No