Crystallography Open Database

Information card for entry 4089390

Preview

Coordinates	4089390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Al N5
Calculated formula	C20 H18 Al N5
SMILES	[Al]12([n]3c(N=c4n2c(=Nc2[n]1cccc2)c1c4cccc1)cccc3)(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	7.3638 ± 0.0002 Å
b	12.4212 ± 0.0004 Å
c	19.5492 ± 0.0006 Å
α	95.211 ± 0.002°
β	99.89 ± 0.003°
γ	90.818 ± 0.002°
Cell volume	1753.44 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4089390.cif