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Information card for entry 7116148
Preview
Coordinates | 7116148.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Dimethyl 4,4'-(8-t-butylbenzo[7,8]indolizino[6,5,4,3-def]phenanthridine-1,2-diyl)dibenzoate |
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Formula | C42 H33 N O4 |
Calculated formula | C42 H33 N O4 |
SMILES | O(C(=O)c1ccc(cc1)c1c(c2n3c4c(c5ccccc25)cc(cc4c2c(c13)cccc2)C(C)(C)C)c1ccc(cc1)C(=O)OC)C |
Title of publication | Isoquinolino[4,3,2-de]phenanthridine: synthesis and its use in 1,3-dipolar cycloadditions to form nitrogen-containing polyaromatic hydrocarbons |
Authors of publication | S. Ito; Y. Tokimaru; K. Nozaki |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 221 |
a | 9.666 ± 0.003 Å |
b | 22.449 ± 0.006 Å |
c | 29.445 ± 0.008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6389 ± 3 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0865 |
Residual factor for significantly intense reflections | 0.0799 |
Weighted residual factors for significantly intense reflections | 0.1425 |
Weighted residual factors for all reflections included in the refinement | 0.1455 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.301 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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