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Information card for entry 4036763
Preview
Coordinates | 4036763.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4CMeCz |
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Formula | C66 H52 N4 |
Calculated formula | C66 H52 N4 |
SMILES | c12cc3c(cc1)c1c(cc(cc1)c1ccc4c(c1)n(c1c4ccc(c1)c1cc4c(cc1)c1c(cc(cc1)c1ccc5c(c1)n(c1c5ccc2c1)C)n4C)C)n3C.c1c(cccc1)C.c1ccc(C)cc1 |
Title of publication | Tetracyclo(2,7-carbazole)s: Diatropicity and Paratropicity of Inner Regions of Nanohoops. |
Authors of publication | Kuroda, Yasuhiro; Sakamoto, Youichi; Suzuki, Toshiyasu; Kayahara, Eiichi; Yamago, Shigeru |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 8 |
Pages of publication | 3356 - 3363 |
a | 17.0506 ± 0.0013 Å |
b | 22.1823 ± 0.0017 Å |
c | 24.7831 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 9373.5 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
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 | 0.1914 |
Residual factor for significantly intense reflections | 0.1646 |
Weighted residual factors for significantly intense reflections | 0.4331 |
Weighted residual factors for all reflections included in the refinement | 0.447 |
Goodness-of-fit parameter for all reflections included in the refinement | 3.14 |
Diffraction radiation wavelength | 0.7 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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