Crystallography Open Database

Information card for entry 7234531

Preview

Coordinates	7234531.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(Pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine
Formula	C10 H8 N6
Calculated formula	C10 H8 N6
Title of publication	An iron(ii) coordination polymer of a triazolyl tris-heterocycle showing a spin state conversion triggered by loss of lattice solvent
Authors of publication	Galadzhun, Iurii; Capel Berdiell, Izar; Shahid, Namrah; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	42
Pages of publication	6330
a	12.5794 ± 0.0009 Å
b	3.8549 ± 0.0003 Å
c	20.4981 ± 0.0014 Å
α	90°
β	103.627 ± 0.007°
γ	90°
Cell volume	966.02 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0685
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223554 (current)	2019-11-07	cif/ Updating files of 7234530, 7234531, 7234532, 7234533, 7234534, 7234535 Original log message: Adding full bibliography for 7234530--7234535.cif.	7234531.cif
219265	2019-10-11	cif/ Adding structures of 7234530, 7234531, 7234532, 7234533, 7234534, 7234535 via cif-deposit CGI script.	7234531.cif