Crystallography Open Database

Information card for entry 1572554

Preview

Coordinates	1572554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H76 Fe Li2 N4 O2
Calculated formula	C52 H76 Fe Li2 N4 O2
SMILES	[Li]1([N](=C(c2ccccc2)C(C)(C)C)[Fe]2([N](=C(c3ccccc3)C(C)(C)C)[Li]([O](CC)CC)[N]2=C(c2ccccc2)C(C)(C)C)[N]1=C(c1ccccc1)C(C)(C)C)[O](CC)CC
Title of publication	A homoleptic Fe(iv) ketimide complex with a low-lying excited state.
Authors of publication	Hertler, Phoebe R.; Sauza-de la Vega, Arturo; Darù, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura; Hayton, Trevor W.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	40
Pages of publication	16559 - 16566
a	19.334 ± 0.005 Å
b	13.388 ± 0.004 Å
c	23.028 ± 0.009 Å
α	90°
β	112.142 ± 0.003°
γ	90°
Cell volume	5521 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.1998
Weighted residual factors for all reflections included in the refinement	0.2339
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
296426 (current)	2024-12-06	cif/ Updating files of 1572554, 1572555, 1572556 Original log message: Adding full bibliography for 1572554--1572556.cif.	1572554.cif
294701	2024-09-11	cif/ Adding structures of 1572554, 1572555, 1572556 via cif-deposit CGI script.	1572554.cif