Information card for entry 4020690

Structure parameters

• Formula: C33 H30 B F4 N6 O4.5
• Calculated formula: C33 H30 B F4 N6 O4.5
• SMILES: [B](F)(F)(F)[F-].O=C1N(c2n(c3cc4[n+](c5N(C)C(=O)N(C)C(=O)c5c4ccc3c2C(=O)N1C)c1ccccc1)c1ccccc1)C.CCOCC
• 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: 29.18 ± 0.01 Å
• b: 12.689 ± 0.005 Å
• c: 19.779 ± 0.008 Å
• α: 90°
• β: 120.77 ± 0.03°
• γ: 90°
• Cell volume: 6293.9 ± 0.5 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No