Information card for entry 7025273

Structure parameters

• Formula: C16 H12 N4
• Calculated formula: C16 H12 N4
• SMILES: n1c(cccc1)c1nn(cc1)Cc1ccc(cc1)C#N
• Title of publication: Hierarchical self-assembly of heteronuclear co-ordination networks.
• Authors of publication: Fenton, Hazel; Tidmarsh, Ian S.; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3805 - 3815
• a: 9.804 ± 0.002 Å
• b: 10.805 ± 0.003 Å
• c: 12.268 ± 0.003 Å
• α: 90°
• β: 99.515 ± 0.009°
• γ: 90°
• Cell volume: 1281.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No