Crystallography Open Database

Information card for entry 1562401

Preview

Coordinates	1562401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 O5
Calculated formula	C48 H44 O4
SMILES	OC(C)(C)C#Cc1c2C3c4c(cccc4C(C4c5c(cccc5C3c3c4c(ccc3)C#CC(O)(C)C)C#CC(O)(C)C)c2ccc1)C#CC(O)(C)C
Title of publication	Hydrogen-Bond-Induced Selectivity of a Head-to-Head Photo- Dimerization of Dialkynylanthracene ‒ Access to Tetra Lewis Acids
Authors of publication	Niermeier, Philipp; Maibom, Kristina; Lamm, Jan-Hendrik; Neumann, Beate; Stammler, Georg; Mitzel, Norbert Werner
Journal of publication	Chemical Science
Year of publication	2021
a	9.8376 ± 0.0005 Å
b	11.0362 ± 0.0007 Å
c	11.1225 ± 0.0006 Å
α	89.252 ± 0.005°
β	66.881 ± 0.005°
γ	74.852 ± 0.005°
Cell volume	1066.53 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	99.95 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
265012 (current)	2021-05-07	cif/ Adding structures of 1562390, 1562391, 1562392, 1562393, 1562394, 1562395, 1562396, 1562397, 1562398, 1562399, 1562400, 1562401 via cif-deposit CGI script.	1562401.cif