Crystallography Open Database

Information card for entry 4501831

Preview

Coordinates	4501831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.54 H4.57 Cl0.13 N0.13 O1.4
Calculated formula	C2.53968 H4.57143 Cl0.126984 N0.126984 O1.39683
SMILES	O1CCOCCOCCOCCOCCOCC1.O(c1ccc([NH3+])cc1)CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Reversible Phase Transition of the 1:1 Complexes of 18-Crown-6 with 4-Ethoxyanilinium Perchlorate
Authors of publication	Ge, Jia-Zhen; Fu, Xue-Qun; Hang, Tian; Ye, Qiong; Xiong, Ren-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3632
a	21.183 ± 0.009 Å
b	14.357 ± 0.006 Å
c	17.091 ± 0.008 Å
α	90°
β	110.073 ± 0.007°
γ	90°
Cell volume	4882 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501831.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501831.cif
36131	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501831 via cif-deposit CGI script.	4501831.cif