Information card for entry 7029272

Structure parameters

• Formula: C36 H28 Br2 N2 O4
• Calculated formula: C36 H28 Br2 N2 O4
• SMILES: c1(cc2c3c(ccc4c3c1c1ccc3c5c(cc(c4c15)Br)C(=O)N(C3=O)C1CCCCC1)C(=O)N(C2=O)C1CCCCC1)Br
• Title of publication: Photophysics and electrochemistry of a platinum-acetylide disubstituted perylenediimide.
• Authors of publication: Llewellyn, Ben A.; Slater, Anna G.; Goretzki, Gudrun; Easun, Timothy L.; Sun, Xue-Zhong; Davies, E. Stephen; Argent, Stephen P.; Lewis, William; Beeby, Andrew; George, Michael W.; Champness, Neil R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 85 - 94
• a: 15.2582 ± 0.0004 Å
• b: 11.821 ± 0.0003 Å
• c: 16.0098 ± 0.0011 Å
• α: 90°
• β: 103.389 ± 0.007°
• γ: 90°
• Cell volume: 2809.2 ± 0.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.0238
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No