Crystallography Open Database

Information card for entry 4508767

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Structure parameters

Formula	C14 H29 N3 O4
Calculated formula	C14 H29 N3 O4
SMILES	C(C)(C)[NH+]=C(NC(C)C)NC(C)C.C(=O)(CCC(=O)O)[O-]
Title of publication	Linking Hydrogen Dicarboxylate Synthons with Substituted Guanidinium Cations: Transforming Rings and Chains into Two- and Three-Dimensional Structures
Authors of publication	Said, Farouq F.; Ong, Tiow-Gan; Bazinet, Patrick; Yap, Glenn P. A.; Richeson, Darrin S.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	8
Pages of publication	1848
a	9.8833 ± 0.0013 Å
b	11.4815 ± 0.0016 Å
c	15.678 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1779.1 ± 0.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0806
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	4508767.cif
179623	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 4/50/87.	4508767.cif
96915	2014-01-29	cif/ Adding structures of 4508767 via cif-deposit CGI script.	4508767.cif