Information card for entry 2006925

Structure parameters

• Chemical name: N,N'-Bis(1-methylimidazole-2yl-methyl)-1,3-diaminopropan-2-ol
• Formula: C13 H18 N6 O
• Calculated formula: C13 H18 N6 O
• SMILES: n1(c(ncc1)/C=N\CC(CN=Cc1nccn1C)O)C
• Title of publication: <i>N</i>,<i>N</i>'-Bis(1-methylimidazol-2-ylmethylidene)-1,3-diaminopropan-2-ol, HBIMPNOL
• Authors of publication: Vencato, Ivo; Neves, Ademir; Scarpellini, Marciela; Correia, Valdir R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 97 - 99
• a: 9.538 ± 0.002 Å
• b: 9.603 ± 0.002 Å
• c: 9.769 ± 0.002 Å
• α: 82.46 ± 0.03°
• β: 64 ± 0.03°
• γ: 61.59 ± 0.03°
• Cell volume: 704 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.1909
• Weighted residual factors for significantly intense reflections: 0.1059
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No