Crystallography Open Database

Information card for entry 8102279

Preview

Coordinates	8102279.cif

Structure parameters

Chemical name	bis[1-adamantane-(1-phenyl)-2-propylene-ammonium] tetrachlorozincate
Formula	C38 H52 Cl4 N2 Zn
Calculated formula	C38 H52 Cl4 N2 Zn
SMILES	C1C2CC3CC1(CC(C3)C2)[NH2+]C/C=C/c1ccccc1.C1C2CC3(CC1CC(C3)C2)[NH2+]C/C=C/c1ccccc1.[Cl-][Zn](Cl)(Cl)[Cl-]
Title of publication	Crystal structure of bis[1-adamantane-(1-phenyl)-2-propylene-ammonium] tetrachlorozincate, [C19H26N]2[ZnCl4]
Authors of publication	Xin Xiao; Ming-Qiang Wu; Yun-Qian Zhang; Sai-Feng Xue; Qian-Jiang Zhu; Zhu Tao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	2
Pages of publication	157
a	14.915 ± 0.0006 Å
b	15.6147 ± 0.0006 Å
c	17.7489 ± 0.0008 Å
α	90°
β	114.082 ± 0.002°
γ	90°
Cell volume	3773.8 ± 0.3 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	0.0712
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102279.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102279.cif
13018	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102279 via cif-deposit CGI script.	8102279.cif