Information card for entry 1546413

Structure parameters

• Chemical name: 4,7-Me-CyMe4-BTPhen
• Formula: C37 H48 N8 O2
• Calculated formula: C37 H48 N8 O2
• SMILES: c12c(c(cc(c3nnc4C(CCC(c4n3)(C)C)(C)C)n2)C)ccc2c(cc(c3nnc4C(CCC(c4n3)(C)C)(C)C)nc12)C.CO.O
• 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: 16.9253 ± 0.0009 Å
• b: 8.6647 ± 0.0005 Å
• c: 23.1992 ± 0.0012 Å
• α: 90°
• β: 98.832 ± 0.004°
• γ: 90°
• Cell volume: 3361.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No