Information card for entry 2006185

Structure parameters

• Chemical name: 2,3-benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione.H~2O. picrate complex
• Formula: C20 H24 N6 O12
• Calculated formula: C20 H24 N6 O12
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O1c2c(OCC(=O)NCC[NH2+]CCNC(=O)C1)cccc2.O
• Title of publication: 10<i>H</i>^+^-2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione Picrate Hydrate (1/1/1)
• Authors of publication: Hundal, Geeta; Kumar, Subodh; Hundal, Maninder Singh; Singh, Harjit; Sanz-Aparicio, Julia; Martinez-Ripoll, Martin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 799 - 801
• a: 7.4948 ± 0.0003 Å
• b: 11.5989 ± 0.0006 Å
• c: 27.147 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2359.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.0997
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No