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Information card for entry 2012269
Preview
Coordinates | 2012269.cif |
---|---|
Structure factors | 2012269.hkl |
Original IUCr paper | HTML |
Chemical name | μ~2~-Peroxo-bis[trans-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate |
---|---|
Formula | C74 H100 B2 Cl2 Co2 N8 O4 |
Calculated formula | C74 H92 B2 Cl2 Co2 N8 O4 |
SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[NH]2CC[NH]3[Co]42(OO[Co]256([NH]7CCC[NH]6CC[NH]5CCC[NH]2CC7)Cl)(Cl)[NH](CCC3)CC[NH]4C1.O=C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C |
Title of publication | μ-Peroxo-bis[<i>trans</i>-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate |
Authors of publication | Lewis, Gareth R.; Wilson, Claire |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2001 |
Journal volume | 57 |
Journal issue | 10 |
Pages of publication | 1159 - 1161 |
a | 15.293 ± 0.002 Å |
b | 12.5644 ± 0.0013 Å |
c | 18.225 ± 0.002 Å |
α | 90° |
β | 92.61 ± 0.002° |
γ | 90° |
Cell volume | 3498.3 ± 0.7 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0825 |
Residual factor for significantly intense reflections | 0.0474 |
Weighted residual factors for all reflections included in the refinement | 0.1336 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2012269.html
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