Crystallography Open Database

Information card for entry 7714595

Preview

Coordinates	7714595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 Cl5 Fe2 N4
Calculated formula	C38 H44 Cl5 Fe2 N4
SMILES	[Fe]12(Cl)([n]3cccc4c3C(=[N]1c1c(cccc1C)C)CCCCC4)[n]1cccc3c1C(=[N]2c1c(cccc1C)C)CCCCC3.[Fe](Cl)(Cl)(Cl)[Cl-]
Title of publication	Enhancing isoprene polymerization with high activity and adjustable monomer enchainment using cyclooctyl-fused iminopyridine iron precatalysts.
Authors of publication	Yousuf, Nighat; Ma, Yanping; Mahmood, Qaiser; Zhang, Wenjuan; Wang, Yizhou; Saeed, Hassan; Sun, Wen-Hua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	2
Pages of publication	753 - 764
a	9.9529 ± 0.0003 Å
b	13.3706 ± 0.0004 Å
c	15.0002 ± 0.0003 Å
α	86.305 ± 0.002°
β	79.243 ± 0.002°
γ	89.108 ± 0.002°
Cell volume	1957 ± 0.09 Å³
Cell temperature	169.98 ± 0.1 K
Ambient diffraction temperature	169.98 ± 0.1 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	0.041
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289517 (current)	2024-02-04	cif/ Updating files of 7714594, 7714595, 7714596 Original log message: Adding full bibliography for 7714594--7714596.cif.	7714595.cif
287913	2023-12-01	cif/ Adding structures of 7714594, 7714595, 7714596 via cif-deposit CGI script.	7714595.cif