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Information card for entry 7037887
Preview
Coordinates | 7037887.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H52 Cu2 F12 Fe2 N4 P2 Se4 |
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Calculated formula | C46 H52 Cu2 F12 Fe2 N4 P2 Se4 |
SMILES | [c]123[cH]4[cH]5[cH]6[Fe]789%10145([cH]1[cH]8[cH]9[cH]%10[cH]71[Se]1CC[N]4(CC[Se]([c]57[cH]8[cH]9[cH]%10[cH]5[Fe]5%11%12%13789%10[c]7([cH]5[cH]%11[cH]%12[cH]%137)[Se]5CC[N]7(CC[Se]2[Cu]57[N]#CC)Cc2ccccc2)[Cu]14[N]#CC)Cc1ccccc1)[cH]36.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Macrocyclic Se4N2[7,7]ferrocenophane and Se2N[10]ferrocenophane containing benzyl unit: synthesis, complexation, crystal structures, electrochemical and optical properties. |
Authors of publication | Qu, Jian; Song, Yinglin; Ji, Wei; Jing, Su; Zhu, Dunru; Huang, Wei; Zheng, Mengxi; Li, Yanle; Ma, Jing |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 8 |
Pages of publication | 3417 - 3428 |
a | 10.72 ± 0.009 Å |
b | 10.78 ± 0.009 Å |
c | 13.182 ± 0.011 Å |
α | 105.674 ± 0.01° |
β | 109.534 ± 0.01° |
γ | 99.176 ± 0.011° |
Cell volume | 1328.9 ± 1.9 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0741 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1101 |
Weighted residual factors for all reflections included in the refinement | 0.1198 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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