Crystallography Open Database

Information card for entry 7040813

Preview

Coordinates	7040813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H74 Br3 Fe N2 O2 P
Calculated formula	C47 H74 Br3 Fe N2 O2 P
SMILES	[Fe](Br)(Br)(Br)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.n1(c[n+](cc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
Title of publication	Alkyl Grignard cross-coupling of aryl phosphates catalyzed by new, highly active ionic iron(ii) complexes containing a phosphine ligand and an imidazolium cation.
Authors of publication	Li, Zhuang; Liu, Ling; Sun, Hong-Mei; Shen, Qi; Zhang, Yong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	44
Pages of publication	17739 - 17747
a	11.3255 ± 0.0004 Å
b	13.2264 ± 0.0005 Å
c	18.654 ± 0.0009 Å
α	99.408 ± 0.004°
β	102.8 ± 0.004°
γ	105.251 ± 0.003°
Cell volume	2554.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.134
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2405
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
190178 (current)	2017-01-09	cif/ Updating files of 7040808, 7040809, 7040810, 7040811, 7040812, 7040813 Original log message: Adding full bibliography for 7040808--7040813.cif.	7040813.cif
186919	2016-10-05	cif/ Adding structures of 7040808, 7040809, 7040810, 7040811, 7040812, 7040813 via cif-deposit CGI script.	7040813.cif