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Information card for entry 4121068
Preview
Coordinates | 4121068.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C144 H132 Br16 N36 Ni8 |
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Calculated formula | C144 H132 Br16 N36 Ni8 |
SMILES | c1n2c3c(C)[n]1[Ni]1([n]4cn5c(c4C)C=[N](Cc4ccc(Br)cc4)[Ni]4675n5c[n](c(C)c5C=[N]4Cc4ccc(Br)cc4)[Ni]4([n]5cn8c(c5C)C=[N]([Ni]528([N](=C3)Cc2ccc(Br)cc2)n2c[n](c(C)c2C=[N]5Cc2ccc(Br)cc2)[Ni]2(n3c[n]5c(c3C)C=[N](Cc3ccc(Br)cc3)[Ni]385([n]5cn4c(C)c5C=[N]3Cc3ccc(Br)cc3)n3c[n](c(C)c3C=[N]8Cc3ccc(Br)cc3)[Ni]([n]3cn6c(c3C)C=[N]7Cc3ccc(Br)cc3)(Br)[n]3cn4c(c3C)C=[N](Cc3ccc(Br)cc3)[Ni]354([n]4cn1c(C)c4C=[N]3Cc1ccc(Br)cc1)n1c[n]2c(C)c1C=[N]5Cc1ccc(Br)cc1)Br)Cc1ccc(Br)cc1)Br)Br |
Title of publication | Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to Cage Transformation |
Authors of publication | Xiao-Ping Zhou; Yuan Wu; Dan Li |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 16062 - 16065 |
a | 36.4995 ± 0.001 Å |
b | 19.4684 ± 0.0003 Å |
c | 29.9799 ± 0.0014 Å |
α | 90° |
β | 119.849 ± 0.004° |
γ | 90° |
Cell volume | 18477.2 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0885 |
Residual factor for significantly intense reflections | 0.0823 |
Weighted residual factors for significantly intense reflections | 0.2474 |
Weighted residual factors for all reflections included in the refinement | 0.2545 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4121068.html
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