Crystallography Open Database

Information card for entry 4508198

Preview

Coordinates	4508198.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DM74
Formula	C92 H141 F3 N18 O31
Calculated formula	C92 H141 F3 N18 O31
Title of publication	Design, Synthesis, and Structural Analysis of Turn Modifiedcyclo-(αβ3αβ2α)2Peptide Derivatives toward Crystalline Hexagon-Shaped Cationic Nanochannel Assemblies
Authors of publication	Otero, José M.; van der Knaap, Matthijs; Llamas-Saiz, Antonio L.; van Raaij, Mark J.; Amorín, Manuel; Granja, Juan R.; Filippov, Dmitri V.; van der Marel, Gijsbert A.; Overkleeft, Herman S.; Overhand, Mark
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4355
a	22.635 ± 0.005 Å
b	38.582 ± 0.01 Å
c	28.317 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	24729 ± 9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1498
Weighted residual factors for significantly intense reflections	0.3933
Weighted residual factors for all reflections included in the refinement	0.4063
Goodness-of-fit parameter for all reflections included in the refinement	2.187
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.9537 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179617 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508198.cif
88919	2013-10-09	cif/ Adding structures of 4508198 via cif-deposit CGI script.	4508198.cif