Crystallography Open Database

Information card for entry 1562554

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Structure parameters

Formula	C35 H48 B F6 N3 O6 S2
Calculated formula	C35 H48 B F6 N3 O6 S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.O1C(C(OB1c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C)C)(C)C
Title of publication	Zinc catalysed electrophilic C-H borylation of heteroarenes
Authors of publication	Grundy, Matthew; Yuan, Kang; Nichol, Gary Stephen; Ingleson, Michael James
Journal of publication	Chemical Science
Year of publication	2021
a	19.26 ± 0.005 Å
b	12.118 ± 0.003 Å
c	19.857 ± 0.007 Å
α	90°
β	118.607 ± 0.005°
γ	90°
Cell volume	4069 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0851
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1562554.cif
265202	2021-05-14	cif/ Adding structures of 1562552, 1562553, 1562554 via cif-deposit CGI script.	1562554.cif