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Information card for entry 7039727
Preview
Coordinates | 7039727.cif |
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Original paper (by DOI) | HTML |
Formula | C75 H67 N9 O2 U |
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Calculated formula | C75 H67 N9 O2 U |
Title of publication | Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle. |
Authors of publication | Zheng, Xiu-Jun; Bell, Nicola L.; Stevens, Charlotte J.; Zhong, Yu-Xi; Schreckenbach, Georg; Arnold, Polly L.; Love, Jason B.; Pan, Qing-Jiang |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 40 |
Pages of publication | 15910 - 15921 |
a | 22.2921 ± 0.0004 Å |
b | 11.1308 ± 0.0002 Å |
c | 24.7662 ± 0.0005 Å |
α | 90° |
β | 91.639 ± 0.002° |
γ | 90° |
Cell volume | 6142.7 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0587 |
Residual factor for significantly intense reflections | 0.0348 |
Weighted residual factors for significantly intense reflections | 0.0702 |
Weighted residual factors for all reflections included in the refinement | 0.078 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7039727.html
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