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Information card for entry 7032834
Preview
Coordinates | 7032834.cif |
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Original paper (by DOI) | HTML |
Formula | C34 H24 Br2 Cl0 Fe N5 O3 S |
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Calculated formula | C34 H24 Br2 Fe N5 O3 S |
SMILES | [Fe]1234(Oc5ccc(Br)cc5C=[N]1c1cccc5c1[n]2ccc5)[n]1cccc2c1c([N]3=Cc1c(ccc(Br)c1)O4)ccc2.[S-]C#N.OC |
Title of publication | Stepped spin crossover in Fe(iii) halogen substituted quinolylsalicylaldimine complexes. |
Authors of publication | Phonsri, Wasinee; Harding, David J.; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Gass, Ian A.; Cashion, John D.; Jameson, Guy N. L.; Adams, Harry |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 46 |
Pages of publication | 17509 - 17518 |
a | 10.3118 ± 0.0006 Å |
b | 12.8729 ± 0.0008 Å |
c | 25.6592 ± 0.0016 Å |
α | 76.441 ± 0.002° |
β | 79.516 ± 0.002° |
γ | 77.756 ± 0.002° |
Cell volume | 3204.3 ± 0.3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 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 | 0.1624 |
Residual factor for significantly intense reflections | 0.0631 |
Weighted residual factors for significantly intense reflections | 0.1476 |
Weighted residual factors for all reflections included in the refinement | 0.1907 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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