Crystallography Open Database

Information card for entry 2219444

2219443 << 2219444 >> 2219445

Preview

Coordinates	2219444.cif
Structure factors	2219444.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	2,8-dibromo-4,10-dichloro Tröger's base
Chemical name	2,8-Dibromo-4,10-dichloro-6<i>H</i>,12<i>H</i>-5,11- methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
Formula	C15 H10 Br2 Cl2 N2
Calculated formula	C15 H10 Br2 Cl2 N2
SMILES	Brc1cc(Cl)c2c(c1)CN1CN2Cc2c1c(Cl)cc(c2)Br
Title of publication	2,8-Dibromo-4,10-dichloro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
Authors of publication	Zhu, Kai-Xian; Craig, Donald C.; Try, Andrew C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	9
Pages of publication	o1797
a	7.91 ± 0.002 Å
b	12.601 ± 0.003 Å
c	15.23 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1518 ± 0.7 Å³
Cell temperature	294 K
Number of distinct elements	5
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.61
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301804 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure.	2219444.cif 2219444.hkl
181114	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/94.	2219444.cif 2219444.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2219444.cif 2219444.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2219444.cif 2219444.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.	2219444.cif 2219444.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2219444.cif 2219444.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2219444.cif 2219444.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).	2219444.cif 2219444.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.	2219444.cif 2219444.hkl
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.	2219444.cif 2219444.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2219444.cif 2219444.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2219444.cif 2219444.hkl
605	2009-03-27	Adding CIFs from the Acta-Cryst-E-2008_09-12/ deposition.	2219444.cif