Crystallography Open Database

Information card for entry 1558543

Preview

Coordinates	1558543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H47 Al N2 O
Calculated formula	C34 H47 Al N2 O
SMILES	[Al]12(OC(=CC=C2)C)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Catalyst Control of Selectivity in the C‒O Bond Alumination of Biomass Derived Furans
Authors of publication	Hooper, Thomas; Brown, Ryan; Rekhroukh, Feriel; Garçon, Martí; White, Andrew J. P.; Costa, Paulo J.; Crimmin, Mark Richard
Journal of publication	Chemical Science
Year of publication	2020
a	16.1355 ± 0.0005 Å
b	12.4185 ± 0.0004 Å
c	15.8598 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3177.97 ± 0.17 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
254136 (current)	2020-07-09	cif/ Adding structures of 1558541, 1558542, 1558543, 1558544, 1558545, 1558546, 1558547 via cif-deposit CGI script.	1558543.cif