Crystallography Open Database

Information card for entry 7036670

Preview

Coordinates	7036670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H10 B F15 O2
Calculated formula	C30 H10 B F15 O2
SMILES	c1(c(c(c(c(c1F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c2ccccc2)[o+]c(OC)cc1)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	10.53693 ± 0.0001 Å
b	13.77283 ± 0.00016 Å
c	36.361 ± 0.0004 Å
α	90°
β	95.1711 ± 0.001°
γ	90°
Cell volume	5255.35 ± 0.1 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	0.0387
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7036670.cif
158413	2015-09-26	cif/ Adding structures of 7036670, 7036671 via cif-deposit CGI script.	7036670.cif