Crystallography Open Database

Information card for entry 7248645

Preview

Coordinates	7248645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 F2 N8 O5 S2 Si2
Calculated formula	C36 H40 F2 N8 O5 S2 Si2
SMILES	S(=O)(=O)(NCCn1nnc(c2c(F)c([Si](O[Si](c3cccc(c3F)c3nnn(CCNS(=O)(=O)c4ccccc4)c3)(C)C)(C)C)ccc2)c1)c1ccccc1
Title of publication	Ethynyl-substituted benzosiloxaboroles: the role of C(π)⋯B interactions in their crystal packing and use in Cu(i)-catalyzed 1,3-dipolar cycloaddition
Authors of publication	Pacholak, P.; Durka, K.; Woźniak, K.; Krajewska, J.; Laudy, A. E.; Luliński, S.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	23
Pages of publication	16069 - 16082
a	12.2547 ± 0.0002 Å
b	21.3124 ± 0.0004 Å
c	14.789 ± 0.0002 Å
α	90°
β	91.981 ± 0.001°
γ	90°
Cell volume	3860.24 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0497
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291948 (current)	2024-05-18	cif/ Adding structures of 7248641, 7248642, 7248643, 7248644, 7248645, 7248646 via cif-deposit CGI script.	7248645.cif