Crystallography Open Database

Information card for entry 7218243

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Structure parameters

Chemical name	compound 5
Formula	C18 H37 Cl N2 O
Calculated formula	C18 H37 Cl N2 O
SMILES	[Cl-].O=C(N[C@H]1[C@@H](CCCC1)[NH3+])CCCCCCCCCCC
Title of publication	Supramolecular gels for the remediation of reactive organophosphorus compounds
Authors of publication	Hiscock, Jennifer R.; Kirby, Isabelle L.; Herniman, Julie; John Langley, G.; Clark, Alistair J.; Gale, Philip A.
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	85
Pages of publication	45517
a	10.722 ± 0.004 Å
b	5.2236 ± 0.0016 Å
c	18.916 ± 0.007 Å
α	90°
β	103.548 ± 0.006°
γ	90°
Cell volume	1030 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218243.cif
180513	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/82.	7218243.cif
124151	2014-09-24	cif/ Adding structures of 7218242, 7218243 via cif-deposit CGI script.	7218243.cif