Information card for entry 4111496

Structure parameters

• Formula: C21 H28 N4 O2
• Calculated formula: C21 H28 N4 O2
• SMILES: C(CCCNC(=O)Nc1ccccc1)CCCNC(=O)Nc1ccccc1
• Title of publication: Molecular Recognition in a Thermoplastic Elastomer
• Authors of publication: Rolf A. Koevoets; Ron M. Versteegen; Huub Kooijman; Anthony L. Spek; Rint P. Sijbesma; E. W. Meijer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 2999 - 3003
• a: 42.055 ± 0.004 Å
• b: 4.633 ± 0.01 Å
• c: 9.7768 ± 0.001 Å
• α: 90°
• β: 91.008 ± 0.01°
• γ: 90°
• Cell volume: 1905 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No