Crystallography Open Database

Information card for entry 1562395

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Structure parameters

Formula	C54 H50 O4
Calculated formula	C54 H50 O4
SMILES	c1(c2C3c4c(cccc4C(c2ccc1)C1c2c(C3c3c(cccc13)C#CC(O)(C)C)c(ccc2)C#CC(O)(C)C)C#CC(O)(C)C)C#CC(O)(C)C.c1ccccc1
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	11.1578 ± 0.0003 Å
b	11.0555 ± 0.0003 Å
c	17.2821 ± 0.0004 Å
α	90°
β	98.594 ± 0.002°
γ	90°
Cell volume	2107.9 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562395.cif
265012	2021-05-07	cif/ Adding structures of 1562390, 1562391, 1562392, 1562393, 1562394, 1562395, 1562396, 1562397, 1562398, 1562399, 1562400, 1562401 via cif-deposit CGI script.	1562395.cif