Information card for entry 1515943

Structure parameters

• Formula: C50 H62 Br2 N2 O2
• Calculated formula: C50 H62 Br2 N2 O2
• SMILES: CCCCCCCCCCCCN1c2c3ccc4=C(C(=O)N(c4c3ccc2=C(C1=O)c1ccc(cc1)Br)CCCCCCCCCCCC)c1ccc(cc1)Br
• Title of publication: 1,6-Naphthodione-based monomers and polymers
• Authors of publication: Zhang, Haichang; Neudörfl, Jörg-Martin; Tieke, Bernd
• Journal of publication: Polymer Chemistry
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 3754
• a: 5.5633 ± 0.0005 Å
• b: 9.9288 ± 0.0011 Å
• c: 19.482 ± 0.002 Å
• α: 96.408 ± 0.004°
• β: 94.57 ± 0.006°
• γ: 95.403 ± 0.006°
• Cell volume: 1060.22 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No