Crystallography Open Database

Information card for entry 1516884

Preview

Coordinates	1516884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 B Cl2 F4 N O5
Calculated formula	C27 H32 B Cl2 F4 N O5
SMILES	ClCCl.[B](F)(F)(F)[F-].O(C)c1cccc2Oc3cccc(OC)c3C([NH2+]CCC)(c12)c1c(OC)cccc1OC
Title of publication	Convergent Synthesis, Resolution, and Chiroptical Properties of Dimethoxychromenoacridinium Ions.
Authors of publication	Gouin, Jérôme; Bürgi, Thomas; Guénée, Laure; Lacour, Jérôme
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3800
a	18.1584 ± 0.0002 Å
b	8.4052 ± 0.0001 Å
c	24.416 ± 0.0003 Å
α	90°
β	129.367 ± 0.001°
γ	90°
Cell volume	2880.95 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0549
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516884.cif
121369	2014-08-05	cif/ Updating files of 1516884 Original log message: Adding full bibliography for 1516884.cif.	1516884.cif
119600	2014-07-08	cif/ Adding structures of 1516884 via cif-deposit CGI script.	1516884.cif