Crystallography Open Database

Information card for entry 1503364

Preview

Coordinates	1503364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 B F2 N5
Calculated formula	C15 H14 B F2 N5
SMILES	[B]1(F)(F)[n]2n(c(cc2C)C)c2nnc(N)c(c12)c1ccccc1
Title of publication	Ambient temperature nitrogen-directed difluoroalkynylborane Carboni-Lindsey cycloaddition reactions.
Authors of publication	Vivat, Jérôme F; Adams, Harry; Harrity, Joseph P. A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	160 - 163
a	13.8977 ± 0.001 Å
b	7.8695 ± 0.0007 Å
c	14.3962 ± 0.001 Å
α	90°
β	116.104 ± 0.005°
γ	90°
Cell volume	1413.9 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1503364.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503364.cif
37238	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503363, 1503364 via cif-deposit CGI script.	1503364.cif