Crystallography Open Database

Information card for entry 4088643

Preview

Coordinates	4088643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 Fe O7 P2
Calculated formula	C26 H40 Fe O7 P2
SMILES	[Fe]1234([P]56OCC(CO6)(CO5)CC)([P]56OCC(CO6)(CO5)CC)(c5occc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Combined Furan C‒H Activation and Furyl Ring-Opening by an Iron(II) Complex
Authors of publication	Taylor, Kathleen H.; Kalman, Steven E.; Gunnoe, T. Brent; Sabat, Michal
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1978
a	10.928 ± 0.003 Å
b	11.64 ± 0.003 Å
c	13.281 ± 0.004 Å
α	97.867 ± 0.005°
β	91.907 ± 0.005°
γ	113.01 ± 0.005°
Cell volume	1533.3 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.1561
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.2344
Weighted residual factors for all reflections included in the refinement	0.2132
Goodness-of-fit parameter for all reflections included in the refinement	1.233
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
237745 (current)	2019-11-24	cif/ Adding structures of 4088643 via cif-deposit CGI script.	4088643.cif