Information card for entry 2103636

Structure parameters

• Common name: NMBA
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: O=N(=O)c1ccc(cc1)/C=N/c1ccc(cc1)C
• Title of publication: Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4'-methylbenzylidene aniline
• Authors of publication: Cole, Jacqueline M.; Howard, Judith A. K.; McIntyre, Garry J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 410 - 414
• a: 7.305 ± 0.004 Å
• b: 11.495 ± 0.005 Å
• c: 7.24 ± 0.003 Å
• α: 90°
• β: 109.71 ± 0.05°
• γ: 90°
• Cell volume: 572.3 ± 0.5 ų
• Cell temperature: 20 ± 0.1 K
• Ambient diffraction temperature: 20 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0469
• Goodness-of-fit parameter for all reflections: 1.96
• Goodness-of-fit parameter for significantly intense reflections: 1.995
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.2617 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No