Crystallography Open Database

Information card for entry 8102742

Preview

Coordinates	8102742.cif
External links	ChemSpider

Structure parameters

Chemical name	3,6-bis(imidazol-1-yl)pyridazine
Formula	C10 H8 N6
Calculated formula	C10 H8 N6
SMILES	n1nc(n2cncc2)ccc1n1cncc1
Title of publication	Crystal structure of 3,6-bis(imidazol-1-yl)pyridazine, C10H8N6
Authors of publication	Shouwen Jin; Zhiwen Zheng; Li Quan Wang; Wenbiao Zhang; Daqi Wang; Xiaolei Xu; Song Bai Huang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	467
a	3.7908 ± 0.0005 Å
b	15.3585 ± 0.0014 Å
c	16.242 ± 0.0015 Å
α	90°
β	96.642 ± 0.001°
γ	90°
Cell volume	939.28 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0726
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	8102742.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.	8102742.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102742.cif
13481	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102742 via cif-deposit CGI script.	8102742.cif