Information card for entry 7100054

Structure parameters

• Common name: 1-(3-pyridylmethyl)-2-methyl-BzIm, 3,5-diNO2PhCOOH, 4- NO2PhCOOH
• Formula: C28 H22 N6 O10
• Calculated formula: C28 H22 N6 O10
• SMILES: n1(c(nc2ccccc12)C)Cc1cnccc1.c1(ccc(N(=O)=O)cc1)C(=O)O.c1(cc(N(=O)=O)cc(N(=O)=O)c1)C(=O)O
• Title of publication: Supramolecular Reagents: Versatile Tools for Non-covalent Synthesis
• Authors of publication: C. Aakeroy; John Desper; Joaquin F. Urbina
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 7.7318 ± 0.0008 Å
• b: 7.0062 ± 0.0007 Å
• c: 49.395 ± 0.005 Å
• α: 90°
• β: 91.012 ± 0.006°
• γ: 90°
• Cell volume: 2675.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No