Crystallography Open Database

Information card for entry 1551006

Preview

Coordinates	1551006.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tBudmxFe2OHMesthf
Formula	C68.09 H91.24 Fe2 N4 O4.53
Calculated formula	C68.708 H92.77 Fe2 N4 O4.677
SMILES	[Fe]12([OH][Fe]3([O]4CCCC4)[n]4c(=C(c5c6Oc7c(C(=c8[n]2c(cc8)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc7C(C)(C)c6ccc5)c1n3c(cc1)C(C)(C)C)ccc4C(C)(C)C)c1c(C)cc(cc1C)C.O(CC)CC.O(CC)CC
Title of publication	Diiron Oxo Reactivity in a Weak-Field Environment
Authors of publication	Betley, Theodore; Johnson, Elizabeth J.; Kleinlein, Claudia; Musgrave, Rebecca A.
Journal of publication	Chemical Science
Year of publication	2019
a	17.416 ± 0.003 Å
b	15.512 ± 0.002 Å
c	24.559 ± 0.004 Å
α	90°
β	106.397 ± 0.003°
γ	90°
Cell volume	6364.9 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2133
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
215022 (current)	2019-05-10	cif/ Adding structures of 1551000, 1551001, 1551002, 1551003, 1551004, 1551005, 1551006 via cif-deposit CGI script.	1551006.cif