Information card for entry 1546411

Structure parameters

• Formula: C54.3 H66.67 N8 O2.03
• Calculated formula: C54.303 H66.674 N8 O2.034
• SMILES: O.OC.O.n1c2c(c(cc1c1nnc3C(CCC(c3n1)(C)C)(C)C)c1ccc(cc1)C(C)(C)C)ccc1c(cc(nc21)c1nnc2C(CCC(c2n1)(C)C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Transition metal-free, visible-light mediated synthesis of 1,10-phenanthroline derived ligand systems
• Authors of publication: Edwards, Alyn C.; Geist, Andreas; Müllich, Udo; Sharrad, Clint A.; Pritchard, Robin G.; Whitehead, Roger C.; Harwood, Laurence M.
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 58
• Pages of publication: 8160 - 8163
• a: 17.8264 ± 0.0008 Å
• b: 15.4605 ± 0.0004 Å
• c: 19.2829 ± 0.0009 Å
• α: 90°
• β: 113.954 ± 0.005°
• γ: 90°
• Cell volume: 4856.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1275
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No