Crystallography Open Database

Information card for entry 4037601

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Structure parameters

Chemical name	'3,5'-Dibromo-5,3'-diphenyl-[4,4']bipyridinyl'
Formula	C22 H14 Br2 N2
Calculated formula	C22 H14 Br2 N2
SMILES	c1c(c(c(cn1)c1ccccc1)c1c(cncc1c1ccccc1)Br)Br
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	7.7417 ± 0.0004 Å
b	11.2941 ± 0.0006 Å
c	10.329 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	903.12 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	30
Hermann-Mauguin space group symbol	P n c 2
Hall space group symbol	P 2 -2bc
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
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.	4037601.cif
243440	2019-11-26	cif/ Adding structures of 4037601 via cif-deposit CGI script.	4037601.cif