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Information card for entry 1508095
Preview
Coordinates | 1508095.cif |
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Original paper (by DOI) | HTML |
Common name | cage4c-mesitylene |
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Formula | C84 H96 N12 |
Calculated formula | C84 H96 N12 |
SMILES | N1=Cc2cc3cc(c2)C=NCCN=Cc2cc4C=NCCN=Cc5cc(cc(c5)C=NCCN=Cc5cc(C=NCC1)cc(c5)C=NCCN=Cc(c4)c2)C=NCCN=C3.c1(cc(cc(c1)C)C)C.c1c(cc(cc1C)C)C.c1(cc(cc(c1)C)C)C.c1c(cc(cc1C)C)C |
Title of publication | Triply interlocked covalent organic cages. |
Authors of publication | Hasell, Tom; Wu, Xiaofeng; Jones, James T. A.; Bacsa, John; Steiner, Alexander; Mitra, Tamoghna; Trewin, Abbie; Adams, Dave J.; Cooper, Andrew I. |
Journal of publication | Nature chemistry |
Year of publication | 2010 |
Journal volume | 2 |
Journal issue | 9 |
Pages of publication | 750 - 755 |
a | 10.8757 ± 0.0017 Å |
b | 14.151 ± 0.002 Å |
c | 26.065 ± 0.004 Å |
α | 92.55 ± 0.003° |
β | 99.061 ± 0.003° |
γ | 104.57 ± 0.003° |
Cell volume | 3819.1 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1964 |
Residual factor for significantly intense reflections | 0.1063 |
Weighted residual factors for significantly intense reflections | 0.175 |
Weighted residual factors for all reflections included in the refinement | 0.1982 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508095.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508095.cif |
62641 | 2012-07-09 | cif/ Adding structures of 1508095 via cif-deposit CGI script. |
1508095.cif |
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Users of the data should acknowledge the original authors of the
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