Crystallography Open Database

Information card for entry 4080483

Preview

Coordinates	4080483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H42 B F15 Fe Ni O3 P2
Calculated formula	C59 H42 B F15 Fe Ni O3 P2
SMILES	[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[O]=C1C(C)[Ni]2(O1)[P](c1ccccc1)(c1ccccc1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[c]13[P]2(c1ccccc1)c1ccccc1.CCOCC
Title of publication	Lewis Acid Induced β-Elimination from a Nickelalactone: Efforts toward Acrylate Production from CO2and Ethylene
Authors of publication	Jin, Dong; Schmeier, Timothy J.; Williard, Paul G.; Hazari, Nilay; Bernskoetter, Wesley H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	7
Pages of publication	2152
a	13.4775 ± 0.0019 Å
b	23.346 ± 0.003 Å
c	17.54 ± 0.003 Å
α	90°
β	99.228 ± 0.003°
γ	90°
Cell volume	5447.5 ± 1.4 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	8
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	0.0719
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
178693 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080483.cif
85938	2013-05-07	cif/ Adding structures of 4080483 via cif-deposit CGI script.	4080483.cif