Crystallography Open Database

Information card for entry 4506414

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Structure parameters

Formula	C20 H27 N2 O6.5
Calculated formula	C20 H27 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	25.003 ± 0.002 Å
b	6.839 ± 0.0006 Å
c	12.071 ± 0.0012 Å
α	90°
β	94.207 ± 0.003°
γ	90°
Cell volume	2058.5 ± 0.3 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	0.062
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506414.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506414.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506414.cif
62287	2012-07-07	cif/ Adding structures of 4506414 via cif-deposit CGI script.	4506414.cif