Information card for entry 7050128

Structure parameters

• Common name: Schiff base
• Chemical name: N-[(1E)-1H-pyrrol-2-ylmethylene]benzene-1,2-diamine
• Formula: C11 H11 N3
• Calculated formula: C11 H11 N3
• SMILES: c1ccc(/C=N/c2ccccc2N)[nH]1
• Title of publication: Complementary hydrogen bonding in a new tridentate Schiff base ligand: X-ray, DFT and solution NMR studiesElectronic supplementary information (ESI) available: unit cell packing diagram for 3 (Fig. S1) and 1H NMR spectra of 3 as a function of the concentration of added H2O in CDCl3 solution (Fig. S2). See http://www.rsc.org/suppdata/nj/b3/b305946d/
• Authors of publication: Munro, Orde Q.; Strydom, Sandra D.; Grimmer, Craig D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 34
• a: 18.373 ± 0.008 Å
• b: 5.489 ± 0.004 Å
• c: 11.369 ± 0.004 Å
• α: 90°
• β: 124.22 ± 0.03°
• γ: 90°
• Cell volume: 948.1 ± 0.9 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No