Crystallography Open Database

Information card for entry 4104655

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Structure parameters

Formula	C12 H16 F6 N2 O6 S2
Calculated formula	C12 H16 F6 N2 O6 S2
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[N+]1(CCC[n+]2c1cccc2)(C)C
Title of publication	Amidine Dications: Isolation and [Fe]-Hydrogenase-Related Hydrogenation
Authors of publication	Michael J. Corr; Kirsty F. Gibson; Alan R. Kennedy; John A. Murphy
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9174 - 9175
a	8.2712 ± 0.0003 Å
b	22.5001 ± 0.0007 Å
c	10.3639 ± 0.0005 Å
α	90°
β	112.117 ± 0.005°
γ	90°
Cell volume	1786.83 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4104655.cif
178792	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/46.	4104655.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104655.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104655.cif
29681	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104655 via cif-deposit CGI script.	4104655.cif