Information card for entry 2231339

Structure parameters

• Chemical name: Resorcinol‒triethylenediamine (1/1)
• Formula: C12 H18 N2 O2
• Calculated formula: C12 H18 N2 O2
• SMILES: N12CCN(CC1)CC2.Oc1cc(O)ccc1
• Title of publication: Resorcinol‒triethylenediamine (1/1)
• Authors of publication: Gao, Yi-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2158
• a: 9.4882 ± 0.0005 Å
• b: 23.739 ± 0.0011 Å
• c: 11.2532 ± 0.0006 Å
• α: 90°
• β: 113.335 ± 0.006°
• γ: 90°
• Cell volume: 2327.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes