Information card for entry 7100749

Structure parameters

• Formula: C25 H21 N5 O4
• Calculated formula: C25 H21 N5 O4
• SMILES: Cc1c(c(c(C(=O)NNC(=O)Nc2ccc(cc2)N(=O)=O)[nH]1)c1ccccc1)c1ccccc1
• Title of publication: Pyrrolylamidourea based anion receptors
• Authors of publication: Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1019
• a: 18.021 ± 0.0004 Å
• b: 8.0777 ± 0.0002 Å
• c: 16.7769 ± 0.0004 Å
• α: 90°
• β: 115.523 ± 0.001°
• γ: 90°
• Cell volume: 2203.86 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0834
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No