Crystallography Open Database

Information card for entry 4060521

Preview

Coordinates	4060521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H21 Br2 N3
Calculated formula	C10 H21 Br2 N3
SMILES	[NH2+](CCn1c[n+](cc1)C)C(C)(C)C.[Br-].[Br-]
Title of publication	Synthesis of Heteroleptic Cerium(III) Anionic Amido-Tethered N-Heterocyclic Carbene Complexes
Authors of publication	Liddle, Stephen T.; Arnold, Polly L.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	11
Pages of publication	2597 - 2605
a	5.9163 ± 0.0004 Å
b	11.0261 ± 0.0008 Å
c	11.0801 ± 0.0008 Å
α	90°
β	94.608 ± 0.002°
γ	90°
Cell volume	720.46 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0164
Residual factor for significantly intense reflections	0.0159
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4060521.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4060521.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4060521.cif
133867	2015-03-12	cif/4/06/ (antanas@echidna.ibt.lt) Merging CIFs 406051[89], 406052[012345] with their original CIFs and updating their bibliography.	4060521.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060521.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4060521.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.	4060521.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4060521.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060521.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060521.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060521.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060521.cif