Crystallography Open Database

Information card for entry 8102584

Preview

Coordinates	8102584.cif
External links	ChemSpider

Structure parameters

Chemical name	(E)-N3-(4-chlorobenzylidene)-5-bromopyridine-3,4-diamine
Formula	C12 H9 Br Cl N3
Calculated formula	C12 H9 Br Cl N3
SMILES	Brc1c(N)c(/N=C/c2ccc(Cl)cc2)cnc1
Title of publication	Crystal structure of (E)-N3-(4-chlorobenzylidene)-5-bromopyridine-3,4-diamine, C12H9BrClN3
Authors of publication	Mingjian Cai; Mingjie Zhang; Penggao Ma
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	719
a	13.53 ± 0.003 Å
b	7.5469 ± 0.0015 Å
c	13.437 ± 0.003 Å
α	90°
β	115.89 ± 0.03°
γ	90°
Cell volume	1234.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102584.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102584.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102584.cif
13323	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102584 via cif-deposit CGI script.	8102584.cif