Crystallography Open Database

Information card for entry 7036671

Preview

Coordinates	7036671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H14 B F15 O2
Calculated formula	C28 H14 B F15 O2
SMILES	c1(c(c(c(c(c1F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1ccc([o+]c1CCCC)OC)F)F)F)F
Title of publication	Lewis acid-base 1,2-addition reactions: synthesis of pyrylium borates from en-ynoate precursors.
Authors of publication	Wilkins, Lewis C.; Hamilton, Hugh B.; Kariuki, Benson M.; Hashmi, A Stephen K; Hansmann, Max M.; Melen, Rebecca L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	14
Pages of publication	5929 - 5932
a	10.9906 ± 0.0003 Å
b	16.036 ± 0.0004 Å
c	14.4145 ± 0.0003 Å
α	90°
β	91.562 ± 0.002°
γ	90°
Cell volume	2539.54 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0531
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
181733 (current)	2016-04-05	cif/ Updating files of 7036670, 7036671 Original log message: Adding full bibliography for 7036670--7036671.cif.	7036671.cif
158413	2015-09-26	cif/ Adding structures of 7036670, 7036671 via cif-deposit CGI script.	7036671.cif