Crystallography Open Database

Information card for entry 7243253

Preview

Coordinates	7243253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 B Cl F3 O5 S Si
Calculated formula	C15 H13 B Cl F3 O5 S Si
SMILES	S(=O)(=O)(Oc1c(Cl)c2[Si](OB(O)c2cc1)(C)C)c1ccc(C(F)(F)F)cc1
Title of publication	Development of structurally extended benzosiloxaboroles – synthesis and in vitro biological evaluation
Authors of publication	Pacholak, P.; Krajewska, J.; Wińska, P.; Dunikowska, J.; Gogowska, U.; Mierzejewska, J.; Durka, K.; Woźniak, K.; Laudy, A. E.; Luliński, S.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	41
Pages of publication	25104 - 25121
a	15.639 ± 0.006 Å
b	7.9654 ± 0.0006 Å
c	16.704 ± 0.011 Å
α	90°
β	116.4 ± 0.08°
γ	90°
Cell volume	1863.8 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7243253.cif
267692	2021-07-22	cif/ Adding structures of 7243249, 7243250, 7243251, 7243252, 7243253, 7243254, 7243255 via cif-deposit CGI script.	7243253.cif