Crystallography Open Database

Information card for entry 1551004

Preview

Coordinates	1551004.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[tBudmxFe2(OH)(thf)2][BPh4]
Formula	C95 H121 B Fe2 N4 O7.5
Calculated formula	C95 H121 B Fe2 N4 O7.5
SMILES	[Fe]12([OH][Fe]3([O]4CCCC4)[n]4c(=C(c5c6Oc7c(cccc7C(C)(C)c6ccc5)C(=c5[n]2c(cc5)C(C)(C)C)c2n1c(cc2)C(C)(C)C)c1n3c(cc1)C(C)(C)C)ccc4C(C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.c1cccc(c1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	18.8507 ± 0.001 Å
b	21.166 ± 0.0011 Å
c	21.1905 ± 0.0011 Å
α	90°
β	95.055 ± 0.001°
γ	90°
Cell volume	8422 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1551004.cif