Crystallography Open Database

Information card for entry 4089113

Preview

Coordinates	4089113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H53 Al N2 O2
Calculated formula	C38 H53 Al N2 O2
SMILES	[Al]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C=[N]1c1ccccc1[N]3(C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)C
Title of publication	Zirconium vs Aluminum Salalen Initiators for the Production of Biopolymers
Authors of publication	Kirk, Sarah M.; Kociok-Köhn, Gabriele; Jones, Matthew D.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	22
Pages of publication	3837
a	9.3664 ± 0.0001 Å
b	29.9373 ± 0.0002 Å
c	13.1004 ± 0.0001 Å
α	90°
β	105.974 ± 0.001°
γ	90°
Cell volume	3531.57 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237995 (current)	2019-11-24	cif/ Adding structures of 4089111, 4089112, 4089113, 4089114, 4089115, 4089116 via cif-deposit CGI script.	4089113.cif