Crystallography Open Database

Information card for entry 2241614

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Structure parameters

Chemical name	Bis(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
Formula	C30 H42 Cd N4 O12 S2
Calculated formula	C30 H42 Cd N4 O12 S2
SMILES	[Cd]123456([OH]CC[N]4(CC[OH]1)CC[OH]3)[OH]CC[N]5(CC[OH]6)CC[OH]2.S1c2c(N(CC(=O)[O-])C1=O)cccc2.S1C(=O)N(c2c1cccc2)CC(=O)[O-]
Title of publication	Crystal structure of the salt bis(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
Authors of publication	Ashurov, Jamshid Mengnorovich
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	526 - 529
a	10.7061 ± 0.0005 Å
b	12.2157 ± 0.0005 Å
c	14.6159 ± 0.0008 Å
α	65.52 ± 0.005°
β	79.6 ± 0.004°
γ	82.417 ± 0.004°
Cell volume	1707.6 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181917 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16.	2241614.cif 2241614.hkl
179287	2016-03-23	cif/ hkl/ Adding structures of 2241614 via cif-deposit CGI script.	2241614.cif 2241614.hkl