Crystallography Open Database

Information card for entry 7218242

Preview

Coordinates	7218242.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6
Formula	C18 H35 Cl N2
Calculated formula	C18 H35 Cl N2
SMILES	C1CCC[C@H]2NC(=[NH+][C@H]12)CCCCCCCCCCC.[Cl-]
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	16.137 ± 0.005 Å
b	7.876 ± 0.002 Å
c	16.214 ± 0.005 Å
α	90°
β	108.606 ± 0.004°
γ	90°
Cell volume	1953 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0579
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
180513 (current)	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.	7218242.cif
124151	2014-09-24	cif/ Adding structures of 7218242, 7218243 via cif-deposit CGI script.	7218242.cif