Crystallography Open Database

Information card for entry 4029429

Preview

Coordinates	4029429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N2 Se
Calculated formula	C27 H20 N2 Se
SMILES	[se]1c(nc(c1N(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Reaction of selenoamide dianions with thio- and selenoformamides leading to the formation of 5-aminoselenazoles: photophysical and electrochemical properties.
Authors of publication	Murai, Toshiaki; Yamaguchi, Kirara; Hori, Fumihiko; Maruyama, Toshifumi
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	4930 - 4939
a	13.77 ± 0.003 Å
b	9.3234 ± 0.0015 Å
c	17.015 ± 0.003 Å
α	90°
β	101.934 ± 0.002°
γ	90°
Cell volume	2137.2 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0362
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178473 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029429.cif
119203	2014-07-05	cif/ Updating files of 4029429 Original log message: Adding full bibliography for 4029429.cif.	4029429.cif
112945	2014-05-07	cif/ Adding structures of 4029429 via cif-deposit CGI script.	4029429.cif