Crystallography Open Database

Information card for entry 7226645

Preview

Coordinates	7226645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 N8 O10
Calculated formula	C42 H48 N8 O10
SMILES	C1(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(C1)CC#C)CC#C)CC#C)CC#C)CC#C)CC#C)CC#C.CO.CO
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	29.138 ± 0.011 Å
b	8.033 ± 0.002 Å
c	21.635 ± 0.008 Å
α	90°
β	118.774 ± 0.007°
γ	90°
Cell volume	4439 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2229
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2361
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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.	7226645.cif
186775	2016-09-25	cif/ Adding structures of 7226643, 7226644, 7226645, 7226646, 7226647, 7226648 via cif-deposit CGI script.	7226645.cif