Crystallography Open Database

Information card for entry 4089386

Preview

Coordinates	4089386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H47 Al Cl N3
Calculated formula	C39 H47 Al Cl N3
SMILES	Cl[Al]1([N](=C(N=C(N1c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)C
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	18.0597 ± 0.0005 Å
b	12.3654 ± 0.0004 Å
c	31.8609 ± 0.0011 Å
α	90°
β	99.66 ± 0.004°
γ	90°
Cell volume	7014.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7107 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.	4089386.cif