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Information card for entry 4512907
Preview
Coordinates | 4512907.cif |
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Original paper (by DOI) | HTML |
Formula | C38 H22 Fe N12 S2 |
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Calculated formula | C38 H22 Fe N12 S2 |
SMILES | c1ccc2c3c4c(ccc[n]4[Fe]4(N=C=S)(N=C=S)([n]13)[n]1cccc3c1c1c(ccc[n]41)c1nc([nH]c31)c1ccncc1)c1nc([nH]c21)c1ccncc1 |
Title of publication | Structural Distortion Controlled Spin-Crossover Behavior |
Authors of publication | Yang, Qian; Cheng, Xin; Gao, Chen; Wang, BingWu; Wang, ZheMing; Gao, Song |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 6 |
Pages of publication | 2565 |
a | 13.5295 ± 0.0006 Å |
b | 9.0467 ± 0.0003 Å |
c | 26.8082 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3281.3 ± 0.2 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0707 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.11 |
Weighted residual factors for all reflections included in the refinement | 0.1242 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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