Crystallography Open Database

Information card for entry 4503115

Preview

Coordinates	4503115.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-diaminoadamantane dihydrochloride
Formula	C10 H20 Cl2 N2
Calculated formula	C10 H20 Cl2 N2
SMILES	[Cl-].[Cl-].[NH3+]C12CC3([NH3+])CC(CC(C1)C3)C2
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	10.9101 ± 0.0011 Å
b	15.5148 ± 0.0015 Å
c	7.2463 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1226.6 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	4503115.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503115.cif
41357	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503115 via cif-deposit CGI script.	4503115.cif