Crystallography Open Database

Information card for entry 7226644

Preview

Coordinates	7226644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 N6 O10 S2
Calculated formula	C34 H42 N6 O10 S2
SMILES	C1(=O)N(CC(=O)N(CC(=O)N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(C1)CC#C)CC#C)CC#C)CC#C)CC#C.CS(C)=O.O.CS(C)=O.O
Title of publication	Ring size effect on the solid state assembly of propargyl substituted hexa- and octacyclic peptoids
Authors of publication	Tedesco, Consiglia; Meli, Alessandra; Macedi, Eleonora; Iuliano, Veronica; Ricciardulli, Antonio G.; De Riccardis, Francesco; Vaughan, Gavin B. M.; Smith, Vincent J.; Barbour, Leonard J.; Izzo, Irene
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	46
Pages of publication	8838
a	13.022 ± 0.002 Å
b	17.377 ± 0.003 Å
c	8.6788 ± 0.0015 Å
α	90°
β	102.255 ± 0.004°
γ	90°
Cell volume	1919.1 ± 0.6 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
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	0.1987
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.2724
Weighted residual factors for all reflections included in the refinement	0.363
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
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
190069 (current)	2017-01-09	cif/ Updating files of 7226643, 7226644, 7226645, 7226646, 7226647, 7226648 Original log message: Adding full bibliography for 7226643--7226648.cif.	7226644.cif
186775	2016-09-25	cif/ Adding structures of 7226643, 7226644, 7226645, 7226646, 7226647, 7226648 via cif-deposit CGI script.	7226644.cif