Crystallography Open Database

Information card for entry 4001544

Preview

Coordinates	4001544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Cl N O2
Calculated formula	C13 H18 Cl N O2
SMILES	[O-]C(=O)/C=C/c1ccc(cc1)Cl.CCCC[NH3+]
Title of publication	New Series of Organogelators Derived from a Combinatorial Library of Primary Ammonium Monocarboxylate Salts
Authors of publication	Ballabh, Amar; Trivedi, Darshak R.; Dastidar, Parthasarathi
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	16
Pages of publication	3795
a	5.5431 ± 0.0011 Å
b	7.4791 ± 0.0014 Å
c	16.19 ± 0.003 Å
α	82.779 ± 0.003°
β	88.9 ± 0.004°
γ	71.49 ± 0.003°
Cell volume	631.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4001544.cif
178377	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001544.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001544.cif
47611	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001544 via cif-deposit CGI script.	4001544.cif