Information card for entry 1540734

Structure parameters

• Formula: C54 H40 N4
• Calculated formula: C54 H40 N4
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(n2c(c3ccccc3)cc3n(c(cc23)c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• 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: 10.5757 ± 0.0018 Å
• b: 13.339 ± 0.002 Å
• c: 15.978 ± 0.003 Å
• α: 97.35 ± 0.014°
• β: 106.509 ± 0.015°
• γ: 107.809 ± 0.016°
• Cell volume: 1999.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2052
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.3529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No