Crystallography Open Database

Information card for entry 4089389

Preview

Coordinates	4089389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H68 Li N3 O3
Calculated formula	C50 H68 Li N3 O3
SMILES	N(c1c(C(C)C)cccc1C(C)C)(C(=N\C(=N/c1c(cccc1C(C)C)C(C)C)\c1ccccc1)/c1ccccc1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Synthesis of Aluminum Complexes of Triaza Framework Ligands and Their Catalytic Activity toward Polymerization of ε-Caprolactone
Authors of publication	Bakthavachalam, K.; Reddy, N. Dastagiri
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	11
Pages of publication	3174
a	10.8838 ± 0.0007 Å
b	18.2643 ± 0.0012 Å
c	22.5281 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4478.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
243627 (current)	2019-11-26	cif/ Adding structures of 4089384, 4089385, 4089386, 4089387, 4089388, 4089389, 4089390, 4089391, 4089392, 4089393 via cif-deposit CGI script.	4089389.cif