Crystallography Open Database

Information card for entry 1566142

Preview

Coordinates	1566142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cl2 O
Calculated formula	C14 H8 Cl2 O
SMILES	c1(cccc2C(=O)c3cccc(c3Cc12)Cl)Cl
Title of publication	1,8,10-Trisubstituted anthracenyl hydrocarbons: Towards versatile scaffolds for multiple-H-bonded recognition arrays
Authors of publication	Forensi, Silvia; Stopin, Antoine; de Leo, Federica; Wouters, Johan; Bonifazi, Davide
Journal of publication	Tetrahedron
Year of publication	2020
Journal volume	76
Journal issue	51
Pages of publication	131299
a	7.4165 ± 0.0006 Å
b	10.6043 ± 0.0007 Å
c	14.6106 ± 0.0008 Å
α	90°
β	90.624 ± 0.006°
γ	90°
Cell volume	1149.01 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0539
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
272250 (current)	2022-01-26	cif/ Adding structures of 1566137, 1566138, 1566139, 1566140, 1566141, 1566142, 1566143, 1566144, 1566145, 1566146 via cif-deposit CGI script.	1566142.cif