Crystallography Open Database

Information card for entry 7711390

Preview

Coordinates	7711390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H37 B2 F2 K N2 O8
Calculated formula	C26 H37 B2 F2 K N2 O8
SMILES	F[B]1(F)OB(O)c2c3c1cccc3ccc2.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.CC#N.CC#N
Title of publication	Boronic ester functionalised 1,8-diboryl-naphthalene scaffolds: fluoride <i>versus</i> oxide chelation.
Authors of publication	Booth, Anna C.; Vasko, Petra; Fuentes, M Ángeles; Cornelissen, Bart; Faulkner, Stephen; Aldridge, Simon
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
a	17.0718 ± 0.0003 Å
b	21.7958 ± 0.0005 Å
c	16.8889 ± 0.0004 Å
α	90°
β	91.0545 ± 0.0017°
γ	90°
Cell volume	6283.2 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0734
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for all reflections	0.1652
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	0.9561
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297289 (current)	2025-01-11	cif/7: Updating Z values and formulae	7711390.cif
278341	2022-10-05	cif/ Adding structures of 7711390, 7711391, 7711392, 7711393, 7711394, 7711395 via cif-deposit CGI script.	7711390.cif