Crystallography Open Database

Information card for entry 1520954

1520953 << 1520954 >> 1520955

Preview

Coordinates	1520954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 Cl In N2 O2
Calculated formula	C48 H64 Cl In N2 O2
SMILES	[In]123(Cl)Oc4c(C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2c(O1)c(cc(c2)C(C)(C)C)C12CC3CC(C1)CC(C2)C3)cc(cc4C12CC3CC(C1)CC(C2)C3)C(C)(C)C.[In]123(Cl)Oc4c(C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2c(O1)c(cc(c2)C(C)(C)C)C12CC3CC(C1)CC(C2)C3)cc(cc4C12CC3CC(C1)CC(C2)C3)C(C)(C)C
Title of publication	Overcoming aggregation in indium salen catalysts for isoselective lactide polymerization
Authors of publication	Aluthge, D. C.; Ahn, J. M.; Mehrkhodavandi, P.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	9
Pages of publication	5284
a	11.7715 ± 0.0013 Å
b	12.7462 ± 0.0015 Å
c	15.4167 ± 0.0017 Å
α	105.421 ± 0.002°
β	96.436 ± 0.002°
γ	103.43 ± 0.002°
Cell volume	2131.3 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0357
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.392
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171002 (current)	2015-12-09	cif/ Updating files of 1520954, 1520955, 1520956, 1520957, 1520958 Original log message: Adding full bibliography for 1520954--1520958.cif.	1520954.cif
140548	2015-07-07	cif/ Adding structures of 1520954, 1520955, 1520956, 1520957, 1520958 via cif-deposit CGI script.	1520954.cif