Crystallography Open Database

Information card for entry 7048067

Preview

Coordinates	7048067.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-methyl-2,6-bis(pyrazol-1-yl)pyridine-4-carbothioamide
Formula	C13 H12 N6 S
Calculated formula	C13 H12 N6 S
Title of publication	Above room temperature spin crossover in thioamide-functionalised 2,6-bis(pyrazol-1-yl)pyridine iron(ii) complexes.
Authors of publication	Attwood, Max; Akutsu, Hiroki; Martin, Lee; Cruickshank, Dyanne; Turner, Scott S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	48
Journal issue	1
Pages of publication	90 - 98
a	6.4725 ± 0.0002 Å
b	13.6562 ± 0.0005 Å
c	31.8638 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2816.43 ± 0.17 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 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	0.0384
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223936 (current)	2019-11-07	cif/ Updating files of 7048061, 7048062, 7048063, 7048064, 7048065, 7048066, 7048067, 7048068, 7048069, 7048070 Original log message: Adding full bibliography for 7048061--7048070.cif.	7048067.cif
211963	2018-11-15	cif/ Adding structures of 7048061, 7048062, 7048063, 7048064, 7048065, 7048066, 7048067, 7048068, 7048069, 7048070 via cif-deposit CGI script.	7048067.cif