Crystallography Open Database

Information card for entry 1520751

1520750 << 1520751 >> 1520752

Preview

Coordinates	1520751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2
Calculated formula	C22 H16 N2
Title of publication	Triple Aryne-Tetrazine Reaction Enabling Rapid Access to a New Class of Polyaromatic Heterocycles.
Authors of publication	Suh, Sung-Eun; Barros, Stephanie A.; Chenoweth, David M.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2015
Journal volume	6
Journal issue	9
Pages of publication	5128 - 5132
a	11.9993 ± 0.0009 Å
b	4.2453 ± 0.0003 Å
c	29.803 ± 0.002 Å
α	90°
β	100.261 ± 0.004°
γ	90°
Cell volume	1493.9 ± 0.18 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
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	0.0664
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520751.cif
171006	2015-12-09	cif/ Updating files of 1520751 Original log message: Adding full bibliography for 1520751.cif.	1520751.cif
139983	2015-07-04	cif/ Adding structures of 1520751 via cif-deposit CGI script.	1520751.cif