Crystallography Open Database

Information card for entry 1551001

Preview

Coordinates	1551001.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tBudmxFe2OCl2Cp2Co
Formula	C63 H74 Cl2 Co Fe2 N4 O3
Calculated formula	C63 H74 Cl2 Co Fe2 N4 O3
SMILES	[Co]12345678([cH]9[cH]3[cH]7[cH]4[cH]59)[cH]3[cH]1[cH]8[cH]6[cH]23.[Fe]12(Cl)O[Fe]3(Cl)[n]4c(=C(c5n3c(C(C)(C)C)cc5)c3c5Oc6c(C(=c7[n]2c(cc7)C(C)(C)C)c2n1c(C(C)(C)C)cc2)cccc6C(c5ccc3)(C)C)ccc4C(C)(C)C.O1CCCC1
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	12.7553 ± 0.0007 Å
b	25.2117 ± 0.0013 Å
c	17.9429 ± 0.001 Å
α	90°
β	92.873 ± 0.001°
γ	90°
Cell volume	5762.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0475
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1551001.cif