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Information card for entry 1546413
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Coordinates | 1546413.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4,7-Me-CyMe4-BTPhen |
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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 Å3 |
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 |
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