Crystallography Open Database

Information card for entry 1513817

Preview

Coordinates	1513817.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	HG82D
Formula	C21 H16 B F4 N3
Calculated formula	C21 H16 B F4 N3
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	13.1171 ± 0.0008 Å
b	13.503 ± 0.0008 Å
c	22.5774 ± 0.0013 Å
α	95.97 ± 0.003°
β	100.719 ± 0.003°
γ	115.78 ± 0.003°
Cell volume	3459.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1198
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513817.cif
106784	2014-03-16	cif/ Adding structures of 1513817 via cif-deposit CGI script.	1513817.cif