Information card for entry 1507216

Structure parameters

• Formula: C22 H16 N6 O10
• Calculated formula: C22 H16 N6 O10
• SMILES: c1(ccncc1)c1ccncc1.c1(ccc(N(=O)=O)cc1N(=O)=O)O.c1(ccc(N(=O)=O)cc1N(=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: 15.0526 ± 0.0009 Å
• b: 7.086 ± 0.001 Å
• c: 22.0077 ± 0.0003 Å
• α: 90°
• β: 90 ± 0.2°
• γ: 90°
• Cell volume: 2347.4 ± 0.4 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No