Crystallography Open Database

Information card for entry 2104608

Preview

Coordinates	2104608.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	bis(mu(2)-5,10,15-Tris(3,5-di-t-butyl)phenyl)-20(1H-1,2,3-triazol-4-yl)- di-zinc(ii) acetonitrile benzene solvate
Formula	C168 H194 N22 Zn2
Calculated formula	C168 H194 N22 Zn2
SMILES	c12=C3c4[n]5c(=C(c6n7c(C(=c8ccc9C(=c(cc1)n2[Zn]57([n]89)[n]1n[nH]cc1C1=c2ccc5C(=c7ccc8=C(c9[n]%10c(=C(c%11n(c1cc%11)[Zn]%10([n]1n[nH]cc31)([n]25)n78)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc9)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4.N#CC.N#CC.c1ccccc1.c1ccccc1.C(#N)C.C(#N)C.N#CC.N#CC.c1ccccc1.c1ccccc1.C(#N)C.C(#N)C
Title of publication	Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Authors of publication	Marsh, Richard E.
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	6
Pages of publication	782 - 783
a	13.1202 ± 0.0013 Å
b	16.6253 ± 0.0016 Å
c	17.5706 ± 0.0017 Å
α	78.601 ± 0.002°
β	81.694 ± 0.002°
γ	89.735 ± 0.002°
Cell volume	3716.5 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2104608.cif
194481	2017-03-24	cif/2/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2000278, 2001212, 2001688, 2003355, 2004730, 2010396, 2100126, 2101034, 2102344, 2102382, 2102461, 2102515, 2104534, 2104608, 2200462, 2206281.	2104608.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2104608.cif
171462	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2.	2104608.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104608.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104608.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104608.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).	2104608.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.	2104608.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.	2104608.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.	2104608.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	2104608.cif