Crystallography Open Database

Information card for entry 2100766

Preview

Coordinates	2100766.cif
Original IUCr paper	HTML

Structure parameters

Formula	C9 H12 N4 O2
Calculated formula	C9 H12 N4 O2
Title of publication	X-ray studies on anti-tumour triazenes. Structures of 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and 3,3-dimethyl-1-(4-nitrophenyl)triazene
Authors of publication	Neidle, S.; Wilman, D. E. V.
Journal of publication	Acta Crystallographica Section B
Year of publication	1992
Journal volume	48
Journal issue	2
Pages of publication	213 - 217
a	4.933 ± 0.002 Å
b	9.409 ± 0.001 Å
c	22.865 ± 0.004 Å
α	90°
β	94.16 ± 0.02°
γ	90°
Cell volume	1058.5 ± 0.5 Å³
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	Cu
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
208377 (current)	2018-06-14	cif/ Updating space group information and adding the symmetry operation list in 116 entries.	2100766.cif
190732	2017-01-19	cif/2/ (antanas@echidna.ibt.lt) Adding the _atom_site_type_symbol data item in entries 2003351, 2003494, 2003495, 2003544, 2003819, 2003822, 2003823, 2003851, 2003860, 2003902, 2004241, 2004357, 2004420, 2005017, 2005160, 2005318, 2005319, 2005686, 2005806, 2006025, 2006084, 2006119, 2006347, 2006449, 2006517, 2006518, 2007122, 2007316, 2007317, 2009437, 2009483, 2009484, 2009485, 2010007, 2010230, 2010285, 2010313, 2010331, 2010433, 2100766, 2100836, 2101474, 2101475, 2105558.	2100766.cif
176768	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.	2100766.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2100766.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100766.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100766.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100766.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).	2100766.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.	2100766.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.	2100766.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2100766.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2100766.cif