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Information card for entry 4105016
Preview
Coordinates | 4105016.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H92 Fe10 N4 S9 Si8 |
---|---|
Calculated formula | C46 H92 Fe10 N4 S9 Si8 |
SMILES | [Fe]1234([Fe]56789%10[Fe]%11%12%13%14([Fe]15([S]157%12[Fe]7%12%15%11([Fe]%11%1661([Fe]1657([Fe]([S]%12%11)([S]%151)([S]%166)N([Si](C)(C)C)[Si](C)(C)C)S[c]15[cH]6[Fe]7%11%12%15%16%17%181([cH]5[cH]7[cH]%11[cH]6%12)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)[N]%10([Si](C)(C)C)[Si](C)(C)C)[N]%14([Si](C)(C)C)[Si](C)(C)C)([S]39)([S]4%13)S[c]13[cH]4[Fe]5679%10%11%121([cH]3[cH]5[cH]6[cH]47)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[S]28)N([Si](C)(C)C)[Si](C)(C)C |
Title of publication | Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster Complexes Modeling the Nitrogenase P-Cluster |
Authors of publication | Yasuhiro Ohki; Motosuke Imada; Ayuro Murata; Yusuke Sunada; Shun Ohta; Masaru Honda; Takahiro Sasamori; Norihiro Tokitoh; Motomi Katada; Kazuyuki Tatsumi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 13168 - 13178 |
a | 14.1787 ± 0.0014 Å |
b | 21.225 ± 0.002 Å |
c | 24.581 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7397.5 ± 1.2 Å3 |
Cell temperature | 173.1 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for significantly intense reflections | 0.0321 |
Weighted residual factors for all reflections included in the refinement | 0.0728 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
Diffraction radiation wavelength | 0.7107 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/4105016.html
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