Crystallography Open Database

Information card for entry 7127740

Preview

Coordinates	7127740.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	YP bpyLAlCl
Formula	C39.5 H49 Al Cl4 N2 O2
Calculated formula	C39.5 H49 Al Cl4 N2 O2
SMILES	Cl[Al]123[n]4c(c5c(O1)c(C(C)(C)C)cc(C(C)(C)C)c5)cccc4c1[n]2c(ccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O3.ClCCl.ClCCl
Title of publication	Mechanistic insight into initiation and regioselectivity in the copolymerization of epoxides and anhydrides by Al complexes.
Authors of publication	Popowski, Yanay; Moreno, Juan J.; Nichols, Asa W.; Hooe, Shelby L.; Bouchey, Caitlin J.; Rath, Nigam P.; Machan, Charles W.; Tolman, William B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	90
Pages of publication	14027 - 14030
a	9.1488 ± 0.0002 Å
b	17.223 ± 0.0004 Å
c	25.5541 ± 0.0006 Å
α	74.736 ± 0.002°
β	86.924 ± 0.002°
γ	89.597 ± 0.002°
Cell volume	3878.81 ± 0.16 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2291
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7127740.cif
260464	2021-01-04	cif/ Adding structures of 7127740, 7127741, 7127742, 7127743 via cif-deposit CGI script.	7127740.cif