Crystallography Open Database

Information card for entry 1508825

Preview

Coordinates	1508825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 B Br F2 N O
Calculated formula	C17 H11 B Br F2 N O
SMILES	Brc1ccc(C2=Cc3[n]([B](F)(F)O2)c2ccccc2cc3)cc1
Title of publication	Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.
Authors of publication	Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	1
Pages of publication	252 - 256
a	8.2591 ± 0.0001 Å
b	12.7538 ± 0.0002 Å
c	14.1802 ± 0.0002 Å
α	90°
β	105.367 ± 0.002°
γ	90°
Cell volume	1440.27 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.0275
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1508825.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508825.cif
73980	2013-02-21	cif/ Adding structures of 1508825 via cif-deposit CGI script.	1508825.cif