Information card for entry 2229424

Structure parameters

• Chemical name: 1,4-Bis{4-[bis(prop-2-yn-1-yl)amino]phenoxy}benzene
• Formula: C30 H24 N2 O2
• Calculated formula: C30 H24 N2 O2
• SMILES: C#CCN(c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N(CC#C)CC#C)CC#C
• Title of publication: 1,4-Bis{4-[bis(prop-2-yn-1-yl)amino]phenoxy}benzene
• Authors of publication: Shah, Kiramat; Raza Shah, M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o567
• a: 9.8766 ± 0.0007 Å
• b: 11.1635 ± 0.0006 Å
• c: 12.1531 ± 0.0009 Å
• α: 68.687 ± 0.006°
• β: 69.601 ± 0.007°
• γ: 88.529 ± 0.005°
• Cell volume: 1162.19 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes