Crystallography Open Database

Information card for entry 7116086

Preview

Coordinates	7116086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N9
Calculated formula	C15 H21 N9
SMILES	N(#N)=NCc1c(CC)c(CN=N#N)c(CC)c(c1CC)CN=N#N
Title of publication	Synthesis and antibacterial activity of trivalent ultrashort Arg-Trp-based antimicrobial peptides (AMPs)
Authors of publication	Hoffknecht, Barbara C.; Albada, H. Bauke; Sturm, Marina; Prochnow, Pascal; Bandow, Julia E.; Metzler-Nolte, Nils
Journal of publication	Med. Chem. Commun.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	372
a	8.429 ± 0.005 Å
b	15.689 ± 0.009 Å
c	13.238 ± 0.008 Å
α	90°
β	101.668 ± 0.013°
γ	90°
Cell volume	1714.5 ± 1.8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.188
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2671
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116086.cif
133453	2015-03-06	cif/ Updating files of 7116086 Original log message: Adding full bibliography for 7116086.cif.	7116086.cif
129014	2014-12-23	cif/ Adding structures of 7116086 via cif-deposit CGI script.	7116086.cif