Information card for entry 7119729

Structure parameters

• Formula: C22 H26 Cl N8 O3.5 Zn
• Calculated formula: C22 H26 Cl N8 O3.5 Zn
• SMILES: c1(c(cc(cc1C)C)C)C1=c2[n](c(cc2)/C=N/NC(=O)N)[Zn](n2c1ccc2/C=N/NC(=O)N)([OH2])Cl.O
• Title of publication: Extended dipyrrin ligands: candidates for optical metal ion detection under competitive conditions.
• Authors of publication: Guski, S.; Albrecht, M.; Willms, T.; Albrecht, M.; Nabeshima, T.; Pan, F.; Puttreddy, R.; Rissanen, K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 3213 - 3215
• a: 43.6763 ± 0.001 Å
• b: 14.1945 ± 0.0004 Å
• c: 7.9006 ± 0.0002 Å
• α: 90°
• β: 92.268 ± 0.003°
• γ: 90°
• Cell volume: 4894.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No