Information card for entry 1507215

Structure parameters

• Formula: C22 H16 N8 O15
• Calculated formula: C22 H18 N8 O15
• SMILES: c1(cc[nH+]cc1)c1cc[nH+]cc1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids
• Authors of publication: Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2003
• Journal volume: 107
• Journal issue: 26
• Pages of publication: 6248
• a: 29.749 ± 0.002 Å
• b: 5.2799 ± 0.0002 Å
• c: 20.736 ± 0.001 Å
• α: 90°
• β: 130.032 ± 0.0008°
• γ: 90°
• Cell volume: 2493.9 ± 0.2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No