Crystallography Open Database

Information card for entry 4513802

Preview

Coordinates	4513802.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Al-Salen
Formula	C30 H41 Al Br2 N2 O3
Calculated formula	C30 H41 Al Br2 N2 O3
SMILES	Brc1cc2c(O[Al]34(Oc5c(cc(Br)cc5C=[N]4CC(C[N]3=C2)(C)C)C(C)(C)C)OC(C)C)c(C(C)(C)C)c1
Title of publication	Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations.
Authors of publication	Marlier, Elodie E.; Macaranas, Joahanna A.; Marell, Daniel J.; Dunbar, Christine R.; Johnson, Michelle A.; DePorre, Yvonne; Miranda, Maria O.; Neisen, Benjamin D.; Cramer, Christopher J.; Hillmyer, Marc A.; Tolman, William B.
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	1215 - 1224
a	11.4113 ± 0.0006 Å
b	21.0276 ± 0.0011 Å
c	12.5491 ± 0.0006 Å
α	90°
β	93.583 ± 0.001°
γ	90°
Cell volume	3005.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
177378 (current)	2016-03-04	cif/ Updating files of 4513802 Original log message: Adding full bibliography for 4513802.cif.	4513802.cif
174789	2016-01-23	cif/ Adding structures of 4513802 via cif-deposit CGI script.	4513802.cif