Crystallography Open Database

Information card for entry 7127741

Preview

Coordinates	7127741.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	YP_bpyLAloCPMAOiPr
Formula	C52 H63 Al Cl6 N2 O6
Calculated formula	C52 H63 Al Cl6 N2 O6
SMILES	[Al]123([n]4c(cccc4c4[n]2c(ccc4)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O3)c2c(O1)c(C(C)(C)C)cc(C(C)(C)C)c2)OC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OC(C)C.ClC(Cl)Cl.ClC(Cl)Cl.[Al]123([n]4c(cccc4c4[n]2c(ccc4)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O3)c2c(O1)c(C(C)(C)C)cc(C(C)(C)C)c2)OC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OC(C)C.ClC(Cl)Cl.ClC(Cl)Cl
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	13.562 ± 0.0018 Å
b	13.8874 ± 0.0016 Å
c	15.489 ± 0.003 Å
α	99.761 ± 0.01°
β	94.142 ± 0.011°
γ	108.246 ± 0.011°
Cell volume	2705.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2895
Residual factor for significantly intense reflections	0.1583
Weighted residual factors for significantly intense reflections	0.3909
Weighted residual factors for all reflections included in the refinement	0.4757
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
260464 (current)	2021-01-04	cif/ Adding structures of 7127740, 7127741, 7127742, 7127743 via cif-deposit CGI script.	7127741.cif