Information card for entry 7214146

Structure parameters

• Formula: C18 H13 N5
• Calculated formula: C18 H13 N5
• SMILES: n1ccc(c2[nH]c(nc2c2ccncc2)c2ccncc2)cc1
• Title of publication: A series of coordination compounds containing rigid multi-pyridine based ligands: syntheses, structures and properties
• Authors of publication: Wang, Hai-Ning; Shan, Guo-Gang; Li, Hai-Bin; Wang, Xin-Long; Cao, Hong-Tao; Su, Zhong-Min
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2754
• a: 8.697 ± 0.004 Å
• b: 18.417 ± 0.003 Å
• c: 19.169 ± 0.004 Å
• α: 90°
• β: 107.498 ± 0.013°
• γ: 90°
• Cell volume: 2928.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No