Information card for entry 4330083

Structure parameters

• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: C(=O)c1ccc(CN(C)Cc2ccc(C=O)[nH]2)[nH]1
• Title of publication: Synthesis and X-ray Structures of Novel Macrocycles and Macrobicycles Containing N,N-Di(pyrrolylmethyl)-N-methylamine Moiety: Preliminary Anion Binding Study
• Authors of publication: Rajnish Kumar; Tapas Guchhait; Ganesan Mani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9029 - 9038
• a: 5.198 ± 0.003 Å
• b: 7.395 ± 0.004 Å
• c: 16.884 ± 0.009 Å
• α: 79.465 ± 0.015°
• β: 88.331 ± 0.016°
• γ: 78.326 ± 0.015°
• Cell volume: 624.8 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0878
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No