Crystallography Open Database

Information card for entry 1542454

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Structure parameters

Chemical name	2-Bromo-5-methylpyridine
Formula	C6 H6 Br N
Calculated formula	C6 H6 Br N
SMILES	c1(ccc(cn1)C)Br
Title of publication	2-Bromo-5-methylpyridine
Authors of publication	Roy, Mrittika; Golen, James A.; Manke, David R.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	1
Pages of publication	x160090
a	6.1889 ± 0.0018 Å
b	6.614 ± 0.002 Å
c	7.835 ± 0.002 Å
α	90°
β	93.503 ± 0.009°
γ	90°
Cell volume	320.11 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.0987
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
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542454.cif 1542454.hkl
177501	2016-03-04	cif/ Updating files of 1542454 Original log message: Adding full bibliography for 1542454.cif.	1542454.cif 1542454.hkl
176753	2016-02-19	cif/1/54/ Fixing paper titles for structures from IUCrData journal.	1542454.cif 1542454.hkl
176510	2016-02-17	cif/ hkl/ Adding structures of 1542454 via cif-deposit CGI script.	1542454.cif 1542454.hkl