Information card for entry 1507217

Structure parameters

• Formula: C22 H16 N6 O10
• Calculated formula: C22 H16 N6 O10
• SMILES: c1(c(ccc(c1)N(=O)=O)N(=O)=O)O.n1ccc(c2ccncc2)cc1.c1(c(ccc(N(=O)=O)c1)N(=O)=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: 4.93 ± 0.0004 Å
• b: 19.793 ± 0.001 Å
• c: 11.6871 ± 0.0007 Å
• α: 90°
• β: 92.022 ± 0.003°
• γ: 90°
• Cell volume: 1139.71 ± 0.13 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No