Information card for entry 2215905

Structure parameters

• Chemical name: Bis(adeninium) chloranilate dihydrate
• Formula: C16 H16 Cl2 N10 O6
• Calculated formula: C16 H16 Cl2 N10 O6
• SMILES: C1([O-])=C(Cl)C(=O)C([O-])=C(C1=O)Cl.c1(c2c(nc[nH]1)[nH+]cn2)N.O.c1(c2c(nc[nH]1)[nH+]cn2)N.O
• Title of publication: Bis(adeninium) chloranilate dihydrate
• Authors of publication: Gotoh, Kazuma; Ishikawa, Rie; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4433 - o4433
• a: 7.708 ± 0.0004 Å
• b: 7.146 ± 0.0003 Å
• c: 17.9718 ± 0.0009 Å
• α: 90°
• β: 95.366 ± 0.002°
• γ: 90°
• Cell volume: 985.57 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes