Crystallography Open Database

Information card for entry 7037242

Preview

Coordinates	7037242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H75 Cl4 Fe2 N3 O
Calculated formula	C49 H75 Cl4 Fe2 N3 O
SMILES	[Fe]12(Cl)(O[Fe](Cl)(Cl)Cl)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(CCC)CCC)C(CCC)CCC)C)ccc3)C)c1c(C(CCC)CCC)cccc1C(CCC)CCC
Title of publication	Iron-catalysed homo- and copolymerisation of propylene: steric influence of bis(imino)pyridine ligands.
Authors of publication	Kawakami, Takafumi; Ito, Shingo; Nozaki, Kyoko
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20745 - 20752
a	16.951 ± 0.004 Å
b	22.374 ± 0.006 Å
c	13.224 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5015 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171238 (current)	2015-12-09	cif/ Updating files of 7037241, 7037242, 7037243 Original log message: Adding full bibliography for 7037241--7037243.cif.	7037242.cif
170348	2015-11-17	cif/ Adding structures of 7037241, 7037242, 7037243 via cif-deposit CGI script.	7037242.cif