Crystallography Open Database

Information card for entry 4084087

Preview

Coordinates	4084087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H99 Al3 Cl6 O12
Calculated formula	C75 H99 Al3 Cl6 O12
SMILES	[Al]12(Oc3c(cc(c(c3Cc3c(C)c(cc(c3O1)C(C)C)Cl)C)Cl)C(C)C)[OH][Al]1(Oc3c(cc(c(c3Cc3c(c(cc(c3O1)C(C)C)Cl)C)C)Cl)C(C)C)[OH][Al]1(Oc3c(cc(c(c3Cc3c(c(cc(c3O1)C(C)C)Cl)C)C)Cl)C(C)C)[OH]2.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Reactions of 2,2‘-Methylenebis(4-chloro-6-isopropyl-3-methylphenol) with Trimethylaluminum: Highly Efficient Catalysts for the Ring-Opening Polymerization of Lactones
Authors of publication	Chen, Huei-Ling; Ko, Bao-Tsan; Huang, Bor-Hunn; Lin, Chu-Chieh
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	24
Pages of publication	5076
a	25.1228 ± 0.0008 Å
b	25.1228 ± 0.0008 Å
c	25.1228 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	15856.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
270822 (current)	2021-11-23	cif/4: Fixing Z values and formulae	4084087.cif
178729	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084087.cif
120814	2014-07-26	cif/ Adding structures of 4084083, 4084084, 4084085, 4084086, 4084087 via cif-deposit CGI script.	4084087.cif