Information card for entry 2018337

Structure parameters

• Chemical name: <i>N</i>^1^,<i>N</i>^4^-bis(5-hydroxypenta-1,3-diynyl)- <i>N</i>^1^,<i>N</i>^4^-diphenylbenzene-1,4-diamine
• Formula: C28 H20 N2 O2
• Calculated formula: C28 H20 N2 O2
• SMILES: c1(ccc(cc1)N(c1ccccc1)C#CC#CCO)N(c1ccccc1)C#CC#CCO
• Title of publication: Two polymorphs of <i>N</i>^1^,<i>N</i>^4^-bis(5-hydroxypenta-1,3-diynyl)-<i>N</i>^1^,<i>N</i>^4^-diphenylbenzene-1,4-diamine
• Authors of publication: Tabata, Hideyuki; Kubo, Natsuki; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o492 - o495
• a: 15.53 ± 0.004 Å
• b: 8.831 ± 0.002 Å
• c: 17.108 ± 0.004 Å
• α: 90°
• β: 115.766 ± 0.003°
• γ: 90°
• Cell volume: 2113 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes