Crystallography Open Database

Information card for entry 4503117

Preview

Coordinates	4503117.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N,N,N',N',N'-hexamethyl-1,3-diaminoadamantane diiodide monohydrate
Formula	C16 H34 I2 N2 O
Calculated formula	C16 H34 I2 N2 O
SMILES	[I-].[I-].O.[N+](C12CC3([N+](C)(C)C)CC(CC(C1)C3)C2)(C)(C)C
Title of publication	The Effect of Environment on Molecular Structure: The Crystalline-State Stereochemistry ofN-Methylated Adamantane 1,3-Diammonium Salts
Authors of publication	Ergaz, Itzhak; Toscano, Rubén Alfredo; Delgado, Guillermo; Steinberg, Avital; Glaser, Robert
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	4
Pages of publication	1399
a	9.64 ± 0.001 Å
b	13.982 ± 0.002 Å
c	15.601 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2102.8 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179562 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503117.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503117.cif
41359	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503117 via cif-deposit CGI script.	4503117.cif