Information card for entry 2010590

Structure parameters

• Chemical name: 1,2,4,5-tetrakis(cyanomethyl)benzene
• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: N#CCc1cc(CC#N)c(cc1CC#N)CC#N
• Title of publication: Model porphyrin precursors: 1,2,4,5-tetrakis(cyanomethyl)benzene, methyl 3,4,5-triacetoxybenzoate and 2-(<i>N</i>-phthalimidomethyl)benzoic acid
• Authors of publication: Jene, Paul G.; Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 246 - 249
• a: 8.818 ± 0.001 Å
• b: 8.377 ± 0.001 Å
• c: 8.174 ± 0.001 Å
• α: 90°
• β: 108.51 ± 0.01°
• γ: 90°
• Cell volume: 572.56 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes