Crystallography Open Database

Information card for entry 2224856

Preview

Coordinates	2224856.cif
Structure factors	2224856.hkl
Original IUCr paper	HTML

Structure parameters

Common name	imatinibium dipicrate
Chemical name	1-Methyl-4-(4-{4-methyl-3-[4-(3-pyridyl)pyrimidin-2- ylamino]anilinocarbonyl}benzyl)piperazine-1,4-diium dipicrate
Formula	C41 H37 N13 O15
Calculated formula	C41 H37 N13 O15
SMILES	O=C(c1ccc(C[NH+]2CC[NH+](CC2)C)cc1)Nc1ccc(C)c(c1)Nc1nccc(n1)c1cnccc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Imatinibium dipicrate
Authors of publication	Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o411 - o412
a	8.56 Å
b	10.734 Å
c	23.06 Å
α	96.74 ± 0.03°
β	92.69 ± 0.02°
γ	101.46 ± 0.07°
Cell volume	2056.9 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181169 (current)	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 2/22/48.	2224856.cif 2224856.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.	2224856.cif 2224856.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224856.cif 2224856.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.	2224856.cif 2224856.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224856.cif 2224856.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).	2224856.cif 2224856.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.	2224856.cif 2224856.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2224856.cif 2224856.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2224856.cif