Crystallography Open Database

Information card for entry 4123345

Preview

Coordinates	4123345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Cl4 Cu N2 O2
Calculated formula	C6 H18 Cl4 Cu N2 O2
SMILES	C(OCC[NH3+])COCC[NH3+].Cl[Cu](Cl)([Cl-])[Cl-]
Title of publication	Pressure-Induced Conductivity and Yellow-to-Black Piezochromism in a Layered Cu-Cl Hybrid Perovskite.
Authors of publication	Jaffe, Adam; Lin, Yu; Mao, Wendy L.; Karunadasa, Hemamala I.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1673 - 1678
a	23.65 ± 0.007 Å
b	7.604 ± 0.002 Å
c	7.623 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1370.9 ± 0.7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7749 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123345.cif
132869	2015-03-04	cif/ Updating files of 4123342, 4123343, 4123344, 4123345 Original log message: Adding full bibliography for 4123342--4123345.cif.	4123345.cif
130552	2015-02-04	cif/ Adding structures of 4123345 via cif-deposit CGI script.	4123345.cif