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Information card for entry 4328022
Preview
| Coordinates | 4328022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | bis(tris(5-methylpyrazolylmethane))iron(II) triphenylcyanoborate, acetonitrile solvate |
|---|---|
| Formula | C68 H68 B2 Fe N16 |
| Calculated formula | C68 H68 B2 Fe N16 |
| SMILES | [B](C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.C12n3c(C)cc[n]3[Fe]34([n]5n1c(cc5)C)([n]1ccc(n21)C)[n]1ccc(n1C(n1c(cc[n]31)C)n1[n]4ccc1C)C.N#CC.B(C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC |
| Title of publication | Tris(5-methylpyrazolyl)methane: Synthesis and Properties of Its Iron(II) Complex |
| Authors of publication | Margaret A. Goodman; Alexander Y. Nazarenko; Barbara J. Casavant; Zhanjie Li; William W. Brennessel; Michael J. DeMarco; Gen Long; M. Scott Goodman |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 1084 - 1093 |
| a | 14.7202 ± 0.001 Å |
| b | 10.2357 ± 0.0007 Å |
| c | 22.3913 ± 0.0015 Å |
| α | 90° |
| β | 109.313 ± 0.004° |
| γ | 90° |
| Cell volume | 3183.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4328022.cif |
| 179383 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80. |
4328022.cif |
| 76966 | 2013-03-22 | cif/ Adding structures of 4328022 via cif-deposit CGI script. |
4328022.cif |
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