Crystallography Open Database

Information card for entry 7226336

Preview

Coordinates	7226336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cl2 N4 O2
Calculated formula	C16 H12 Cl2 N4 O2
SMILES	Clc1cc(Cl)c(O)cc1O.n1ccc(N=Nc2ccncc2)cc1
Title of publication	Thermal expansion properties of three isostructural co-crystals composed of isosteric components: interplay between halogen and hydrogen bonds
Authors of publication	Hutchins, Kristin M.; Kummer, Katherine A.; Groeneman, Ryan H.; Reinheimer, Eric W.; Sinnwell, Michael A.; Swenson, Dale C.; MacGillivray, Leonard R.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	43
Pages of publication	8354
a	8.9957 ± 0.0011 Å
b	10.0831 ± 0.0013 Å
c	10.4133 ± 0.0014 Å
α	89.154 ± 0.005°
β	71.747 ± 0.005°
γ	64.264 ± 0.005°
Cell volume	799.87 ± 0.18 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
188081 (current)	2016-11-08	cif/ Updating files of 7226336, 7226337, 7226338, 7226339, 7226340, 7226341, 7226342, 7226343 Original log message: Adding full bibliography for 7226336--7226343.cif.	7226336.cif
185970	2016-08-24	cif/ Adding structures of 7226336, 7226337, 7226338, 7226339, 7226340, 7226341, 7226342, 7226343 via cif-deposit CGI script.	7226336.cif