Information card for entry 2013041

Structure parameters

• Chemical name: Hexamethylenetetraamine‒4-nitrocatechol‒water (1/2/1)
• Formula: C18 H24 N6 O9
• Calculated formula: C18 H24 N6 O9
• SMILES: O.Oc1c(O)cc(N(=O)=O)cc1.Oc1c(O)cc(N(=O)=O)cc1.N12CN3CN(C1)CN(C2)C3
• Title of publication: Hexamethylenetetramine‒4-nitrocatechol‒water (1/2/1)
• Authors of publication: Chantrapromma, Suchada; Usman, Anwar; Fun, Hoong-Kun; Bo-Long Poh; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o675 - o677
• a: 9.352 ± 0.0005 Å
• b: 9.7671 ± 0.0005 Å
• c: 11.8264 ± 0.0006 Å
• α: 99.489 ± 0.001°
• β: 107.504 ± 0.001°
• γ: 91.441 ± 0.001°
• Cell volume: 1012.92 ± 0.09 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes