Information card for entry 4516590

Structure parameters

• Formula: C27 H26 N4 O4
• Calculated formula: C27 H26 N4 O4
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)Cn1cnc2ccccc12
• Title of publication: A Capped Dipeptide Which Simultaneously Exhibits Gelation and Crystallization Behavior.
• Authors of publication: Martin, Adam D.; Wojciechowski, Jonathan P.; Bhadbhade, Mohan M.; Thordarson, Pall
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2245 - 2250
• a: 5.01 ± 0.001 Å
• b: 17.384 ± 0.004 Å
• c: 13.25 ± 0.003 Å
• α: 90°
• β: 91.32 ± 0.03°
• γ: 90°
• Cell volume: 1153.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No