Crystallography Open Database

Information card for entry 1551000

Preview

Coordinates	1551000.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tBudmxFe2Mes2
Formula	C67 H78 Fe2 N4 O
Calculated formula	C67 H78 Fe2 N4 O
SMILES	[Fe]1([n]2c(=C(c3n1c(cc3)C(C)(C)C)c1c3Oc4c(cccc4C(c3ccc1)(C)C)C1=c3[n]([Fe](n4c(ccc14)C(C)(C)C)c1c(C)cc(cc1C)C)c(cc3)C(C)(C)C)ccc2C(C)(C)C)c1c(cc(cc1C)C)C
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	12.6756 ± 0.0009 Å
b	13.0518 ± 0.0008 Å
c	21.4971 ± 0.0015 Å
α	80.777 ± 0.002°
β	87.931 ± 0.002°
γ	73.976 ± 0.002°
Cell volume	3374 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
215022 (current)	2019-05-10	cif/ Adding structures of 1551000, 1551001, 1551002, 1551003, 1551004, 1551005, 1551006 via cif-deposit CGI script.	1551000.cif