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Information card for entry 7037997
Preview
Coordinates | 7037997.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H7 Br N2 O |
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Calculated formula | C9 H7 Br N2 O |
SMILES | Brc1c(O)c(ccc1)c1n[nH]cc1 |
Title of publication | Contributions of inner and outer coordination sphere bonding in determining the strength of substituted phenolic pyrazoles as copper extractants. |
Authors of publication | Healy, Mary R.; Roebuck, James W.; Doidge, Euan D.; Emeleus, Lucy C.; Bailey, Philip J.; Campbell, John; Fischmann, Adam J.; Love, Jason B.; Morrison, Carole A.; Sassi, Thomas; White, David J.; Tasker, Peter A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 7 |
Pages of publication | 3055 - 3062 |
a | 3.84135 ± 0.0001 Å |
b | 9.929 ± 0.0002 Å |
c | 22.756 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 867.93 ± 0.04 Å3 |
Cell temperature | 137 K |
Ambient diffraction temperature | 137 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0198 |
Residual factor for significantly intense reflections | 0.0192 |
Weighted residual factors for all reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.0463 |
Weighted residual factors for all reflections included in the refinement | 0.0465 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0189 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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