Crystallography Open Database

Information card for entry 1551002

Preview

Coordinates	1551002.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tBudmxFe2O
Formula	C49 H56 Fe2 N4 O2
Calculated formula	C49 H56 Fe2 N4 O2
SMILES	[Fe]12O[Fe]3[n]4c(=C(c5n3c(cc5)C(C)(C)C)c3c5Oc6c(C(=c7[n]2c(cc7)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc6C(C)(c5ccc3)C)ccc4C(C)(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	19.775 ± 0.002 Å
b	12.6596 ± 0.0014 Å
c	18.9582 ± 0.0017 Å
α	90°
β	115.027 ± 0.003°
γ	90°
Cell volume	4300.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0999
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1551002.cif