Crystallography Open Database

Information card for entry 1572121

Preview

Coordinates	1572121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H35 Fe N3 O S2
Calculated formula	C17 H35 Fe N3 O S2
SMILES	[Fe]1234SC(C)(C)C(C)=[N]4CCC[NH]2CCC[N]3=C(C)C(S1)(C)C.CO
Title of publication	Exploring the influence of H-bonding and ligand constraints on thiolate ligated non-heme iron mediated dioxygen activation.
Authors of publication	Lundahl, Maike N.; Greiner, Maria B.; Piquette, Marc C.; Gannon, Paige M.; Kaminsky, Werner; Kovacs, Julie A.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	12710 - 12720
a	19.3307 ± 0.0008 Å
b	12.1908 ± 0.0005 Å
c	9.1228 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2149.85 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
294464 (current)	2024-09-06	cif/ Updating files of 1572121 Original log message: Adding full bibliography for 1572121.cif.	1572121.cif
293343	2024-07-10	cif/ Adding structures of 1572121 via cif-deposit CGI script.	1572121.cif