Crystallography Open Database

Information card for entry 1566138

Preview

Coordinates	1566138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H74 B4 O11 Si2
Calculated formula	C55 H74 B4 O11 Si2
SMILES	B(c1cccc2c(c3cccc(B(O)O)c3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(O)O.O(CC)C(=O)OCC.B(c1cccc2c(c3cccc(B(O)O)c3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(O)O
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	36.788 ± 0.003 Å
b	9.326 ± 0.001 Å
c	17.102 ± 0.001 Å
α	90°
β	101.293 ± 0.009°
γ	90°
Cell volume	5753.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2419
Weighted residual factors for all reflections included in the refinement	0.2665
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1566138.cif