Crystallography Open Database

Information card for entry 2238208

Preview

Coordinates	2238208.cif
Structure factors	2238208.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate
Formula	C20 H40 Bi Cl6 N17 O5 S4
Calculated formula	C20 H40 Bi Cl6 N17 O5 S4
SMILES	S(Cc1[nH+]c[nH]c1C)CCNc1[nH]c(n[n+]1C(=S)N)N.S(Cc1[nH+]c[nH]c1C)CCNc1[nH]c(n[n+]1C(=S)N)N.[Bi](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].O=N(=O)[O-].O.O
Title of publication	Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1<i>H</i>-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1<i>H</i>-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate
Authors of publication	Hossain, G. M. Golzar
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	m402 - m403
a	8.875 ± 0.0001 Å
b	14.286 ± 0.0002 Å
c	16.65 ± 0.0002 Å
α	94.376 ± 0.001°
β	100.717 ± 0.001°
γ	92.167 ± 0.001°
Cell volume	2065.24 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
181304 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82.	2238208.cif 2238208.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238208.cif 2238208.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238208.cif 2238208.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238208.cif 2238208.hkl
87461	2013-08-27	cif/ Adding structures of 2238208 via cif-deposit CGI script.	2238208.cif