Crystallography Open Database

Information card for entry 2104326

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Coordinates	2104326.cif
Original IUCr paper	HTML

Structure parameters

Common name	Pigment Yellow 191 dimethylformamide tetrasolvate
Formula	C29 H41 Ca Cl N8 O11 S2
Calculated formula	C29 H41 Ca Cl N8 O11 S2
SMILES	[Ca]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)OS(=O)(c2c(cccc2)N2C(=O)/C(C(C)=N2)=N\Nc2c(S(=O)(=O)[O-])cc(C)c(Cl)c2)=[O][Ca]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)OS(=O)(c1c(cccc1)N1C(=O)/C(C(C)=N1)=N\Nc1c(S(=O)(=O)[O-])cc(C)c(Cl)c1)=O
Title of publication	Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
Authors of publication	Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	2
Pages of publication	212 - 222
a	8.1479 ± 0.0005 Å
b	13.1042 ± 0.0008 Å
c	18.1233 ± 0.0012 Å
α	90.134 ± 0.005°
β	99.765 ± 0.005°
γ	104.181 ± 0.005°
Cell volume	1847 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104326.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	2104326.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104326.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104326.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104326.cif
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).	2104326.cif
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.	2104326.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2104326.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2104326.cif
715	2009-05-12	Adding CIFs from the Acta-Cryst-B-2009_02/ Acta-Cryst-C-2009_04/ Acta-Cryst-E-2009_04/ J-Appl-Cryst-2009_01-02/ deposition.	2104326.cif