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Information card for entry 7008024
Preview
Coordinates | 7008024.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H58 Br2 N2 O4 S4 |
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Calculated formula | C48 H58 Br2 N2 O4 S4 |
SMILES | [Br-].c12c(cccc2)CSCC[NH+](CCSCc2ccccc2OCCO1)Cc1ccc(C[NH+]2CCSCc3c(cccc3)OCCOc3c(CSCC2)cccc3)cc1.[Br-] |
Title of publication | Cadmium(II) and mercury(II) complexes of an NO2S2-donor macrocycle and its ditopic xylyl-bridged analogue. |
Authors of publication | Jin, Yongri; Yoon, Il; Seo, Joobeom; Lee, Ji-Eun; Moon, Seok-Tae; Kim, Jineun; Han, Sang Woo; Park, Ki-Min; Lindoy, Leonard F.; Lee, Shim Sung |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2005 |
Journal issue | 4 |
Pages of publication | 788 - 796 |
a | 11.0233 ± 0.0012 Å |
b | 14.0524 ± 0.0016 Å |
c | 15.3847 ± 0.0018 Å |
α | 90° |
β | 99.403 ± 0.003° |
γ | 90° |
Cell volume | 2351.1 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
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 | 0.3069 |
Residual factor for significantly intense reflections | 0.0769 |
Weighted residual factors for significantly intense reflections | 0.1447 |
Weighted residual factors for all reflections included in the refinement | 0.2254 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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