Crystallography Open Database

Information card for entry 1517772

Preview

Coordinates	1517772.cif

Structure parameters

Formula	C64 H96 N2 O14 Pd S10
Calculated formula	C64 H96 N2 O14 Pd S10
SMILES	O1c2ccccc2OCCOCCOCCOCCOCC1.O1c2ccccc2OCCOCCOCCOCCOCC1.O=C(C)C.O=C(C)C.[NH3+]C12CC3CC(C1)CC(C3)C2.[NH3+]C12CC3CC(C1)CC(C2)C3.C12=C(S[Pd]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2
Title of publication	Crystal structure of a supramolecular cation salt (adamantylammonium+)2(benzo[18]crown-6)2[Pd(dmit)2]2-(acetone)2
Authors of publication	Kazuya Kubo; Yin-Nan Yan; Shin-ichiro Noro; Tomoyuki Akutagawa; Takayoshi Nakamura
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	206 - 209
a	22.7209 ± 0.0006 Å
b	11.2713 ± 0.0003 Å
c	28.7172 ± 0.0007 Å
α	90°
β	96.5229 ± 0.0008°
γ	90°
Cell volume	7306.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0763
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176729 (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 1.	1517772.cif
123882	2014-09-16	cif/ Adding structures of 1517772 via cif-deposit CGI script.	1517772.cif