Information card for entry 2239244

Structure parameters

• Common name: 5,8-Bis(dipyridin-2-ylamino)-<i>s</i>-heptazin-2-one dimethyl sulfoxide monosolvate dihydrate
• Chemical name: 5,8-Bis[bis(pyridin-2-yl)amino]-1,3,4,6,7,9,9b-heptaazaphenalen-2(1<i>H</i>)-one dimethyl sulfoxide monosolvate dihydrate
• Formula: C28 H27 N13 O4 S
• Calculated formula: C28 H27 N13 O4 S
• SMILES: O=c1[nH]c2nc(nc3nc(nc(n1)n23)N(c1ncccc1)c1ncccc1)N(c1ncccc1)c1ncccc1.S(=O)(C)C.O.O
• Title of publication: 5,8-Bis[bis(pyridin-2-yl)amino]-1,3,4,6,7,9,9b-heptaazaphenalen-2(1<i>H</i>)-one dimethyl sulfoxide monosolvate dihydrate
• Authors of publication: Schwarzer, Anke; Kroke, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o456 - o457
• a: 10.6534 ± 0.0002 Å
• b: 11.6791 ± 0.0002 Å
• c: 12.5591 ± 0.0002 Å
• α: 68.488 ± 0.001°
• β: 86.537 ± 0.001°
• γ: 86.693 ± 0.001°
• Cell volume: 1450.06 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes