Crystallography Open Database

Information card for entry 2225270

Preview

Coordinates	2225270.cif
Structure factors	2225270.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	2,2'-Iminodiethanaminium 2,2'-(disulfanyldiyl)dibenzoate dihydrate
Formula	C18 H27 N3 O6 S2
Calculated formula	C18 H27 N3 O6 S2
SMILES	S(Sc1c(C(=O)[O-])cccc1)c1c(C(=O)[O-])cccc1.O.O.[NH3+]CCNCC[NH3+]
Title of publication	2,2'-Iminodiethanaminium 2,2'-(disulfanyldiyl)dibenzoate dihydrate
Authors of publication	Broker, Grant A.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	o718
a	7.804 ± 0.003 Å
b	11.472 ± 0.005 Å
c	12.701 ± 0.004 Å
α	102.162 ± 0.009°
β	104.806 ± 0.004°
γ	102.776 ± 0.007°
Cell volume	1028.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.28
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2225270.cif 2225270.hkl
181173	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/52.	2225270.cif 2225270.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225270.cif 2225270.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225270.cif 2225270.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225270.cif 2225270.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225270.cif 2225270.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2225270.cif 2225270.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2225270.cif 2225270.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2225270.cif 2225270.hkl
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	2225270.cif