Crystallography Open Database

Information card for entry 4514296

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Structure parameters

Formula	C34 H38 N2 O8
Calculated formula	C34 H38 N2 O8
SMILES	C(=O)(c1ccc(cc1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)N[C@@H](C(=O)O)Cc1ccccc1.Cc1ccc(cc1)C.O.O
Title of publication	Helicity Inversion of Supramolecular Hydrogels Induced by Achiral Substituents.
Authors of publication	Liu, Guofeng; Li, Xin; Sheng, Jianhui; Li, Pei-Zhou; Ong, Wee Kong; Phua, Soo Zeng Fiona; Ågren, Hans; Zhu, Liangliang; Zhao, Yanli
Journal of publication	ACS nano
Year of publication	2017
Journal volume	11
Journal issue	12
Pages of publication	11880 - 11889
a	12.9758 ± 0.0005 Å
b	7.5976 ± 0.0003 Å
c	16.6409 ± 0.0009 Å
α	90°
β	95.664 ± 0.004°
γ	90°
Cell volume	1632.53 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514296.cif
204780	2018-01-06	cif/ Updating files of 4514296, 4514297 Original log message: Adding full bibliography for 4514296--4514297.cif.	4514296.cif
203421	2017-11-22	cif/ Adding structures of 4514296 via cif-deposit CGI script.	4514296.cif