Information card for entry 2214646

Structure parameters

• Chemical name: 4b,5,7,7a-Tetrahydro-4b,7a-epiminomethanoimino-6H- imidazo[4,5-f][1,10]phenanthroline-6,13-dione monohydrate
• Formula: C14 H12 N6 O3
• Calculated formula: C14 H12 N6 O3
• SMILES: c1ccc2c(c3c(cccn3)C34C2(NC(=O)N3)NC(=O)N4)n1.O
• Title of publication: 4b,5,7,7a-Tetrahydro-4b,7a-epiminomethanoimino-6<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-6,13-dione monohydrate
• Authors of publication: Rillema, D. Paul; Kirgan, Robert A.; Moore, Curtis; Koshy, Seena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3526 - o3526
• a: 18.5164 ± 0.0018 Å
• b: 12.392 ± 0.0012 Å
• c: 12.6929 ± 0.0013 Å
• α: 90°
• β: 108.528 ± 0.005°
• γ: 90°
• Cell volume: 2761.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 296 ± 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
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes