Information card for entry 2102191

Structure parameters

• Common name: DCNP
• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: N#CC(=C/C1=NN(CC1)c1ccccc1)/C#N
• Title of publication: Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction
• Authors of publication: Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1085 - 1093
• a: 11.571 ± 0.002 Å
• b: 12.258 ± 0.003 Å
• c: 7.868 ± 0.002 Å
• α: 90°
• β: 90.11 ± 0.03°
• γ: 90°
• Cell volume: 1116 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections: 4.016
• Goodness-of-fit parameter for all reflections included in the refinement: 4.016
• Diffraction radiation probe: neutron
• Diffraction radiation type: PulsedneutronsatISIS,UK
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes