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Information card for entry 4121065
Preview
Coordinates | 4121065.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C156 H167 Br4 N36 Ni8 O12 |
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Calculated formula | C156 H167 Br4 N36 Ni8 O12 |
SMILES | Br[Ni]12[n]3cn4c(c3C)C=[N](Cc3ccc(cc3)OC)[Ni]3564n4c[n](c(c4C=[N]3Cc3ccc(cc3)OC)C)[Ni]3(Br)[n]4cn7c(c4C)C=[N](Cc4ccc(cc4)OC)[Ni]4897n7c[n](c(C)c7C=[N]4Cc4ccc(cc4)OC)[Ni](Br)([n]4cn5c(c4C)C=[N]6Cc4ccc(cc4)OC)[n]4cn5c(c4C)C=[N](Cc4ccc(cc4)OC)[Ni]465(n5c[n]1c(C)c5C=[N]4Cc1ccc(cc1)OC)n1c[n](c(C)c1C=[N]6Cc1ccc(cc1)OC)[Ni](Br)([n]1cn8c(c1C)C=[N]9Cc1ccc(cc1)OC)[n]1cn4c(c1C)C=[N](Cc1ccc(cc1)OC)[Ni]154(n4c[n]2c(C)c4C=[N]1Cc1ccc(cc1)OC)n1c[n]3c(C)c1C=[N]5Cc1ccc(cc1)OC |
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 | 17.7051 ± 0.001 Å |
b | 22.871 ± 0.0013 Å |
c | 23.0215 ± 0.0012 Å |
α | 92.678 ± 0.005° |
β | 90.246 ± 0.004° |
γ | 108.429 ± 0.005° |
Cell volume | 8832.6 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1559 |
Residual factor for significantly intense reflections | 0.1146 |
Weighted residual factors for significantly intense reflections | 0.3257 |
Weighted residual factors for all reflections included in the refinement | 0.3749 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
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/4121065.html
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