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Information card for entry 7102163
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Coordinates | 7102163.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | guanidinium trimethyldiaminetetracetatoferrate(iii) dihydrate |
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Chemical name | guanidinium trimethyldiaminetetracetatoferrate(III) dihydrate |
Formula | C12 H24 Fe N5 O10 |
Calculated formula | C12 H24 Fe N5 O10 |
Title of publication | [FeIII(tmdta)]‒twist-boat/half-chair conformer ratio reliably deduced from DFT-calculated Raman spectra. |
Authors of publication | Meier, Roland; Maigut, Joachim; Kallies, Bernd; Lehnert, Nicolai; Paulat, Florian; Heinemann, Frank W; Zahn, Gernot; Feth, Martin P; Krautscheid, Harald; van Eldik, Rudi |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2007 |
Journal issue | 38 |
Pages of publication | 3960 - 3962 |
a | 8.8188 ± 0.0004 Å |
b | 10.6119 ± 0.0006 Å |
c | 19.6967 ± 0.0012 Å |
α | 90° |
β | 93.06 ± 0.003° |
γ | 90° |
Cell volume | 1840.67 ± 0.17 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0363 |
Residual factor for significantly intense reflections | 0.0332 |
Weighted residual factors for significantly intense reflections | 0.0943 |
Weighted residual factors for all reflections included in the refinement | 0.0974 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7102163.html
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