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Information card for entry 4123368
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Coordinates | 4123368.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | brines08_b |
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Chemical name | brines08_b |
Formula | C54 H112 F18 Fe4 N16 O25 S6 |
Calculated formula | C54 H112 F18 Fe4 N16 O25 S6 |
Title of publication | Water-Soluble Fe(II)-H2O Complex with a Weak O-H Bond Transfers a Hydrogen Atom via an Observable Monomeric Fe(III)-OH. |
Authors of publication | Brines, Lisa M.; Coggins, Michael K.; Poon, Penny Chaau Yan; Toledo, Santiago; Kaminsky, Werner; Kirk, Martin L.; Kovacs, Julie A. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Journal volume | 137 |
Journal issue | 6 |
Pages of publication | 2253 - 2264 |
a | 20.564 ± 0.0005 Å |
b | 13.042 ± 0.0004 Å |
c | 18.436 ± 0.0007 Å |
α | 90° |
β | 111.117 ± 0.001° |
γ | 90° |
Cell volume | 4612.4 ± 0.3 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 7 |
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 | 0.2041 |
Residual factor for significantly intense reflections | 0.0655 |
Weighted residual factors for significantly intense reflections | 0.1418 |
Weighted residual factors for all reflections included in the refinement | 0.176 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179035 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123368.cif |
171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4123368.cif |
132896 | 2015-03-04 | cif/ Updating files of 4123366, 4123367, 4123368 Original log message: Adding full bibliography for 4123366--4123368.cif. |
4123368.cif |
130592 | 2015-02-04 | cif/ Adding structures of 4123368 via cif-deposit CGI script. |
4123368.cif |
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Users of the data should acknowledge the original authors of the
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