Information card for entry 4020691

Structure parameters

• Formula: C31 H25 B F4 N6 O4
• Calculated formula: C31 H25 B F4 N6 O4
• SMILES: [B](F)(F)(F)[F-].O=C1N(c2n(c3cc4c([n+](c5N(C)C(=O)N(C)C(=O)c45)c4ccccc4)ccc3c2C(=O)N1C)c1ccccc1)C
• Title of publication: Novel Synthesis, Properties, and NAD^+^-NADH Type Redox Ability of 1,3-Dimethylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium Ions Annulated with Additional Pyrrolo[2,3-d]pyrimidine-1,3(2,4H)-dione and Furan Analogue, and Their Hydride Adducts
• Authors of publication: Shin-ichi Naya; Junya Nishimura; Makoto Nitta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 9780 - 9788
• a: 12.317 ± 0.007 Å
• b: 11.894 ± 0.007 Å
• c: 19.91 ± 0.01 Å
• α: 90°
• β: 100.5 ± 0.05°
• γ: 90°
• Cell volume: 2868.7 ± 0.3 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No