Crystallography Open Database

Information card for entry 4506412

Preview

Coordinates	4506412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O6
Calculated formula	C18 H22 N2 O6
SMILES	O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)COc1cc2ccccc2cc1)C)C.O
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	5.7838 ± 0.0007 Å
b	8.6133 ± 0.0011 Å
c	36.312 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1809 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179600 (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 4/50/64.	4506412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506412.cif
62285	2012-07-07	cif/ Adding structures of 4506412 via cif-deposit CGI script.	4506412.cif