Crystallography Open Database

Information card for entry 4003719

Preview

Coordinates	4003719.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(4-methoxy-2-(((quinolin-8-yl)imino)methyl)phenolato)-iron(iii) thiocyanate acetonitrile solvate
Formula	C37 H29 Fe N6 O4 S
Calculated formula	C37 H29 Fe N6 O4 S
Title of publication	Three-Way Switchable Single-Crystal-to-Single-Crystal Solvatomorphic Spin Crossover in a Molecular Cocrystal
Authors of publication	Zuluaga, Andrés Reyes; Brock, Aidan J.; Pfrunder, Michael C.; Phonsri, Wasinee; Murray, Keith S.; Harding, Phimphaka; Micallef, Aaron S.; Mullen, Kathleen M.; Clegg, Jack K.; Harding, David J.; McMurtrie, John C.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	12.3576 ± 0.0006 Å
b	12.4403 ± 0.0006 Å
c	12.6515 ± 0.0006 Å
α	61.802 ± 0.005°
β	83.982 ± 0.004°
γ	70.257 ± 0.004°
Cell volume	1609.84 ± 0.16 Å³
Cell temperature	300 ± 0.1 K
Ambient diffraction temperature	300 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259217 (current)	2020-11-22	cif/ Adding structures of 4003710, 4003711, 4003712, 4003713, 4003714, 4003715, 4003716, 4003717, 4003718, 4003719, 4003720, 4003721, 4003722, 4003723, 4003724, 4003725, 4003726, 4003727 via cif-deposit CGI script.	4003719.cif