Crystallography Open Database

Information card for entry 1542878

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Structure parameters

Chemical name	Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexaethylguanidinium) dodecaiodidotribismuthate(III)
Formula	C39 H90 Bi3 I12 N9
Calculated formula	C39 H90 Bi3 I12 N9
SMILES	[Bi]12(I)(I)(I)[I][Bi]34([I]1)([I]2)[I][Bi]([I]3)([I]4)(I)(I)I.[N+](=C(N(CC)CC)N(CC)CC)(CC)CC.[N+](=C(N(CC)CC)N(CC)CC)(CC)CC.[N+](=C(N(CC)CC)N(CC)CC)(CC)CC
Title of publication	Tris(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexaethylguanidinium) dodecaiodidotribismuthate(III)
Authors of publication	Tiritiris, Ioannis; Knobloch, Georg; Saur, Stefan; Kantlehner, Willi
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	3
Pages of publication	x160391
a	18.7962 ± 0.0011 Å
b	18.7962 ± 0.0011 Å
c	36.666 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	11218.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.0417
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542878.cif 1542878.hkl
178205	2016-03-15	cif/ hkl/ Adding structures of 1542878 via cif-deposit CGI script.	1542878.cif 1542878.hkl