Crystallography Open Database

Information card for entry 4037599

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Structure parameters

Chemical name	'3',5'-Dibromo-3,5-diphenyl-[4,4']bipyridinyl'
Formula	C22 H14 Br2 N2
Calculated formula	C22 H14 Br2 N2
SMILES	Brc1c(c(Br)cnc1)c1c(c2ccccc2)cncc1c1ccccc1
Title of publication	Synthesis, resolution, and absolute configuration of chiral 4,4'-bipyridines.
Authors of publication	Mamane, Victor; Aubert, Emmanuel; Peluso, Paola; Cossu, Sergio
Journal of publication	The Journal of organic chemistry
Year of publication	2012
Journal volume	77
Journal issue	6
Pages of publication	2579 - 2583
a	16.6113 ± 0.0001 Å
b	12.4437 ± 0.0001 Å
c	17.761 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3671.31 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037599.cif
243437	2019-11-26	cif/ Adding structures of 4037599 via cif-deposit CGI script.	4037599.cif