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Information card for entry 1554858
Preview
Coordinates | 1554858.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H85 I3 N10 O12 |
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Calculated formula | C60 H85 I3 N10 O12 |
SMILES | [I-].[I-].[I-].C1c2c(c3c(c(c2C)CNC(=O)COc2ccc(C[NH2+]CCN(CC[NH2+]Cc4ccc(cc4)OCC(=O)NC3)CC[NH2+]Cc3ccc(cc3)OCC(=O)N1)cc2)C)C.c1c(cc(C(=O)NCCC)cn1=O)C(=O)NCCC.OC.O.OC |
Title of publication | [2]Pseudorotaxane composed of heteroditopic macrobicycle and pyridine N-oxide based axle: recognition site dependent axle orientation. |
Authors of publication | Saha, Subrata; Santra, Saikat; Ghosh, Pradyut |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 8 |
Pages of publication | 1854 - 1857 |
a | 14.2686 ± 0.0006 Å |
b | 14.6629 ± 0.0006 Å |
c | 17.0163 ± 0.0007 Å |
α | 80.443 ± 0.001° |
β | 70.781 ± 0.001° |
γ | 82.037 ± 0.001° |
Cell volume | 3301.6 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0348 |
Residual factor for significantly intense reflections | 0.0311 |
Weighted residual factors for significantly intense reflections | 0.0924 |
Weighted residual factors for all reflections included in the refinement | 0.1039 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1554858.html
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Users of the data should acknowledge the original authors of the
structural data.