Crystallography Open Database

Information card for entry 1552130

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Structure parameters

Chemical name	(1,4,8,11-Tetraazacyclotetradecane)palladium(II) diiodide monohydrate
Formula	C10 H26 I2 N4 O Pd
Calculated formula	C10 H26 I2 N4 O Pd
SMILES	[Pd]123[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.[I-].[I-].O
Title of publication	(1,4,8,11-Tetraazacyclotetradecane)palladium(II) diiodide monohydrate
Authors of publication	Ha, Kwang
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	7
Pages of publication	x191032
a	9.3993 ± 0.0004 Å
b	13.7266 ± 0.0005 Å
c	13.8797 ± 0.0006 Å
α	90°
β	93.9017 ± 0.0014°
γ	90°
Cell volume	1786.61 ± 0.13 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0194
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0406
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
217241 (current)	2019-07-24	cif/ hkl/ Adding structures of 1552130 via cif-deposit CGI script.	1552130.cif 1552130.hkl