Information card for entry 2103304

Structure parameters

• Common name: methylbenzylaminonitropyridine (MBANP)
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: O=N(=O)c1ccc(N[C@H](c2ccccc2)C)nc1
• Title of publication: X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20K: charge-density and hydrogen-bonding analyses
• Authors of publication: Cole, Jacqueline M.; Goeta, Andrés E.; Howard, Judith A. K.; McIntyre, Garry J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 690 - 700
• a: 5.321 ± 0.001 Å
• b: 6.293 ± 0.001 Å
• c: 17.65 ± 0.004 Å
• α: 90°
• β: 93.65 ± 0.03°
• γ: 90°
• Cell volume: 589.8 ± 0.2 ų
• Cell temperature: 20 ± 0.1 K
• Ambient diffraction temperature: 20 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.1051
• Goodness-of-fit parameter for all reflections: 2.557
• Goodness-of-fit parameter for significantly intense reflections: 2.632
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.83717 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes