Information card for entry 2211039

Structure parameters

• Formula: C30 H22 N8 O2
• Calculated formula: C30 H22 N8 O2
• SMILES: c1ccc(nc1)c1nc2cc3nc(c4ccccn4)c(nc3cc2nc1c1ccccn1)c1ccccn1.O.O
• Title of publication: 2,3,7,8-Tetra-2-pyridylpyrazino[2,3-<i>g</i>]quinoxaline dihydrate
• Authors of publication: Antonia Neels; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4979 - o4980
• a: 5.9162 ± 0.0008 Å
• b: 8.5485 ± 0.0012 Å
• c: 13.6553 ± 0.0018 Å
• α: 76.734 ± 0.016°
• β: 82.755 ± 0.016°
• γ: 70.068 ± 0.015°
• Cell volume: 631.05 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes