Crystallography Open Database

Information card for entry 1543845

Preview

Coordinates	1543845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H116 Mo8 N8 O26
Calculated formula	C60 H116 Mo8 N8 O26
SMILES	[Mo]123(=O)(O[Mo]4(=O)[O]5[Mo]67(=O)(O[Mo](O[Mo](O1)(=O)([O]3[Mo](O6)(=O)O[Mo]5(O7)(=O)(=O)O[Mo](O2)(=O)=O)(O4)=O)(=O)=O)=O)=O.n1(cc[nH+]c1)CCCCCCCCCCCC.n1(c[nH+]cc1)CCCCCCCCCCCC.n1(c[nH+]cc1)CCCCCCCCCCCC.n1(c[nH+]cc1)CCCCCCCCCCCC
Title of publication	Conductive Hybrid Crystal Composed from Polyoxomolybdate and Deprotonatable Ionic-Liquid Surfactant.
Authors of publication	Kobayashi, Jun; Kawahara, Ryosuke; Uchida, Sayaka; Koguchi, Shinichi; Ito, Takeru
Journal of publication	International journal of molecular sciences
Year of publication	2016
Journal volume	17
Journal issue	7
Pages of publication	994
a	21.859 ± 0.004 Å
b	10.0395 ± 0.0018 Å
c	20.683 ± 0.004 Å
α	90°
β	114.307 ± 0.002°
γ	90°
Cell volume	4136.6 ± 1.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
185027 (current)	2016-08-05	cif/ Adding structures of 1543845 via cif-deposit CGI script.	1543845.cif