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Information card for entry 7036853
Preview
Coordinates | 7036853.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | acetonitrile[6-methyl-6-(pyridin-2-yl)-1,4-bis(pyridin-2-ylmethyl)- 1,4-diazepane]iron(II) tetraphenylborate |
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Formula | C73 H70 B2 Fe N6 |
Calculated formula | C73 H70 B2 Fe N6 |
SMILES | [Fe]1234([N]5(CC[N]1(CC(C5)(C)c1[n]2cccc1)Cc1[n]4cccc1)Cc1[n]3cccc1)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes. |
Authors of publication | Kroll, Nicole; Theilacker, Kolja; Schoknecht, Marc; Baabe, Dirk; Wiedemann, Dennis; Kaupp, Martin; Grohmann, Andreas; Hörner, Gerald |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 44 |
Pages of publication | 19232 - 19247 |
a | 12.0919 ± 0.0002 Å |
b | 33.6364 ± 0.0005 Å |
c | 14.6502 ± 0.0002 Å |
α | 90° |
β | 90.496 ± 0.001° |
γ | 90° |
Cell volume | 5958.42 ± 0.16 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0523 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0845 |
Weighted residual factors for all reflections included in the refinement | 0.0927 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7036853.html
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