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Information card for entry 4328022
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4328022.cif |
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Original paper (by DOI) | HTML |
Chemical name | bis(tris(5-methylpyrazolylmethane))iron(II) triphenylcyanoborate, acetonitrile solvate |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4328022.html
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