Crystallography Open Database

Information card for entry 7040811

Preview

Coordinates	7040811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H78 Br3 Fe N2 O P
Calculated formula	C49 H78 Br3 Fe N2 O P
SMILES	O1CCCC1.[P]([Fe](Br)(Br)Br)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.n1(c[n+](cc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	14.7396 ± 0.0004 Å
b	15.529 ± 0.0005 Å
c	23.447 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5366.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7040811.cif
186919	2016-10-05	cif/ Adding structures of 7040808, 7040809, 7040810, 7040811, 7040812, 7040813 via cif-deposit CGI script.	7040811.cif