Information card for entry 1540733

Structure parameters

• Formula: C61 H48 N4
• Calculated formula: C61 H48 N4
• SMILES: n1(c2cc(n(c2cc1c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1.c1ccccc1C
• Title of publication: Pyrrolo-[3,2-b]pyrroles for Photochromic Analysis of Halocarbons.
• Authors of publication: Wu, Jia-Ying; Yu, Cheng-Han; Wen, Jung-Jung; Chang, Chiou-Ling; Leung, Man-Kit
• Journal of publication: Analytical chemistry
• Year of publication: 2016
• Journal volume: 88
• Journal issue: 2
• Pages of publication: 1195 - 1201
• a: 14.2789 ± 0.0013 Å
• b: 8.5519 ± 0.001 Å
• c: 36.498 ± 0.003 Å
• α: 90°
• β: 90.697 ± 0.01°
• γ: 90°
• Cell volume: 4456.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2733
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.2248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No