Crystallography Open Database

Information card for entry 1514963

Preview

Coordinates	1514963.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-bis(5-methylpyrazol-3-yl)pyridine methanol solvate
Formula	C14 H17 N5 O
Calculated formula	C14 H17 N5 O
SMILES	n1c(cccc1c1[nH]nc(c1)C)c1n[nH]c(c1)C.CO
Title of publication	An iron(ii) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis
Authors of publication	Roberts, Thomas D.; Tuna, Floriana; Malkin, Tamsin L.; Kilner, Colin A.; Halcrow, Malcolm A.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	349
a	10.064 ± 0.0004 Å
b	11.6546 ± 0.0005 Å
c	12.3944 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1453.76 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
176729 (current)	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 1.	1514963.cif
110829	2014-04-20	cif/ Adding structures of 1514960, 1514961, 1514962, 1514963 via cif-deposit CGI script.	1514963.cif