Information card for entry 7100053

Structure parameters

• Common name: 1-(3-pyridylmethyl)benzimidazole, 3,5-diNO2PhCOOH, 3- Me2NPhCOOH
• Formula: C29 H26 N6 O8
• Calculated formula: C29 H26 N6 O8
• SMILES: n1(cnc2ccccc12)Cc1cnccc1.c1(cc(N(C)C)ccc1)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: 8.1324 ± 0.0007 Å
• b: 10.811 ± 0.0009 Å
• c: 15.3761 ± 0.0013 Å
• α: 95.489 ± 0.004°
• β: 90.318 ± 0.005°
• γ: 91.503 ± 0.005°
• Cell volume: 1345.2 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No