Crystallography Open Database

Information card for entry 1513818

Preview

Coordinates	1513818.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	II-VKN-91
Formula	C20 H14 B F4 N3
Calculated formula	C20 H14 B F4 N3
SMILES	[B](F)(F)(F)[F-].n1c2[n+](c(N)c3ccccc13)c1c(cccc1)c1c2cccc1
Title of publication	One-pot cascade approach to phenanthridine-fused quinazoliniminiums from heteroenyne-allenes.
Authors of publication	Alawode, Olajide E.; Naganaboina, Vijaya Kumar; Liyanage, Thakshila; Desper, John; Rayat, Sundeep
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1494 - 1497
a	11.0318 ± 0.0006 Å
b	6.8167 ± 0.0003 Å
c	21.8563 ± 0.0011 Å
α	90°
β	94.287 ± 0.002°
γ	90°
Cell volume	1639.01 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0566
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1513818.cif
106785	2014-03-16	cif/ Adding structures of 1513818 via cif-deposit CGI script.	1513818.cif