Crystallography Open Database

Information card for entry 4028474

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Structure parameters

Formula	C10 H3 Br2 Cl2 I N2
Calculated formula	C10 H3 Br2 Cl2 I N2
SMILES	Ic1c(c2cc(Cl)ncc2Br)c(Br)cnc1Cl
Title of publication	Lithiation of Prochiral 2,2'-Dichloro-5,5'-dibromo-4,4'-bipyridine as a Tool for the Synthesis of Chiral Polyhalogenated 4,4'-Bipyridines
Authors of publication	Victor Mamane; Emmanuel Aubert; Paola Peluso; Sergio Cossu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7683 - 7689
a	6.8899 ± 0.0001 Å
b	9.0638 ± 0.0001 Å
c	11.7741 ± 0.0002 Å
α	90.773 ± 0.001°
β	101.424 ± 0.001°
γ	111.34 ± 0.001°
Cell volume	668.341 ± 0.018 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028474.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028474.cif
94672	2014-01-27	cif/ Adding structures of 4028474 via cif-deposit CGI script.	4028474.cif