Crystallography Open Database

Information card for entry 4506411

Preview

Coordinates	4506411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N2 O6.5
Calculated formula	C20 H26 N2 O6.5
Title of publication	On Crystal versus Fiber Formation in Dipeptide Hydrogelator Systems.
Authors of publication	Houton, Kelly A.; Morris, Kyle L.; Chen, Lin; Schmidtmann, Marc; Jones, James T. A.; Serpell, Louise C.; Lloyd, Gareth O.; Adams, Dave J.
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2012
Journal volume	28
Journal issue	25
Pages of publication	9797 - 9806
a	24.656 ± 0.006 Å
b	7.0007 ± 0.0016 Å
c	12.561 ± 0.003 Å
α	90°
β	101.288 ± 0.006°
γ	90°
Cell volume	2126.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506411.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506411.cif
62284	2012-07-07	cif/ Adding structures of 4506411 via cif-deposit CGI script.	4506411.cif