Crystallography Open Database

Information card for entry 1558546

Preview

Coordinates	1558546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H49 Al N2 O
Calculated formula	C34 H49 Al N2 O
SMILES	[Al]12(OCCCC=C2)[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	14.319 ± 0.0004 Å
b	9.8459 ± 0.0003 Å
c	23.113 ± 0.0007 Å
α	90°
β	98.845 ± 0.003°
γ	90°
Cell volume	3219.8 ± 0.17 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1558546.cif