Crystallography Open Database

Information card for entry 1569229

Preview

Coordinates	1569229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Fe N6
Calculated formula	C28 H20 Fe N6
SMILES	[Fe]1234([n]5c(cccc5c5[n]1cccc5)c1n2ccc1)[n]1c(cccc1c1[n]3cccc1)c1n4ccc1
Title of publication	Defying the inverse energy gap law: a vacuum-evaporable Fe(II) low-spin complex with a long-lived LIESST state
Authors of publication	Tuczek, Felix; Grunwald, Jan; Torres, Jorge; Buchholz, Axel; Nather, Christian; Spieker, Lea; Gruber, Manuel; Rohlf, Sebastian; Thakur, Sangeeta; Wende, Heiko; Plass, Winfried; Kuch, Wolfgang
Journal of publication	Chemical Science
Year of publication	2023
a	28.5552 ± 0.0004 Å
b	13.9204 ± 0.0002 Å
c	16.0184 ± 0.0002 Å
α	90°
β	103.054 ± 0.002°
γ	90°
Cell volume	6202.76 ± 0.15 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
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
284031 (current)	2023-05-27	cif/ Adding structures of 1569229, 1569230 via cif-deposit CGI script.	1569229.cif