Crystallography Open Database

Information card for entry 7710643

Preview

Coordinates	7710643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H64 Al3 N5 O
Calculated formula	C36 H64 Al3 N5 O
SMILES	[Al]1(CC)(CC)[n]2c(cc(C)n2C2=C(N1C13CC4CC(CC(C1)C4)C3)[O]([Al](CC)(CC)[n]1c(cc(C)n21)C)[Al](CC)(CC)CC)C
Title of publication	Closing the loop in the synthesis of heteroscorpionate-based aluminium helicates. Catalytic studies for cyclic carbonate synthesis.
Authors of publication	Lara, Agustin; Castro-Osma, José Antonio; North, Michael; Gaona, Miguel Ángel; de la Cruz-Martínez, Felipe; Rodríguez, Ana María; Caballero Espinosa, María del Prado; Francés-Poveda, Enrique; Rodríguez Diéguez, Antonio
Journal of publication	Dalton Transactions
Year of publication	2022
a	20.2041 ± 0.0008 Å
b	10.0613 ± 0.0007 Å
c	20.8767 ± 0.0011 Å
α	90°
β	115.022 ± 0.003°
γ	90°
Cell volume	3845.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276419 (current)	2022-06-30	cif/ Adding structures of 7710643, 7710644 via cif-deposit CGI script.	7710643.cif