Crystallography Open Database

Information card for entry 4003726

Preview

Coordinates	4003726.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	11.7635 ± 0.001 Å
b	12.716 ± 0.0012 Å
c	13.2423 ± 0.0014 Å
α	61.743 ± 0.01°
β	83.25 ± 0.008°
γ	70.312 ± 0.008°
Cell volume	1640.7 ± 0.3 Å³
Cell temperature	335 ± 0.1 K
Ambient diffraction temperature	335 ± 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	0.1964
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation probe	x-ray
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
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.	4003726.cif