Crystallography Open Database

Information card for entry 2225055

Preview

Coordinates	2225055.cif
Structure factors	2225055.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Phenyl-3-(2-thienyl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
Formula	C20 H13 N3 S
Calculated formula	C20.003 H13 N3 S1.001
SMILES	c1ccc(cc1)c1cc2ccccc2c2n1c(nn2)c1cccs1
Title of publication	5-Phenyl-3-(2-thienyl)-1,2,4-triazolo[3,4-<i>a</i>]isoquinoline
Authors of publication	Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o488
a	19.7715 ± 0.0017 Å
b	8.7735 ± 0.0007 Å
c	9.3027 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1613.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181171 (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 2/22/50.	2225055.cif 2225055.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.	2225055.cif 2225055.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225055.cif 2225055.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.	2225055.cif 2225055.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2225055.cif 2225055.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225055.cif 2225055.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).	2225055.cif 2225055.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.	2225055.cif 2225055.hkl
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.	2225055.cif 2225055.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2225055.cif 2225055.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2225055.cif