Crystallography Open Database

Information card for entry 4503116

Preview

Coordinates	4503116.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N,N',N'-tetramethyl-1,3-diaminoadamantane dihydrochloride monohydrate
Formula	C14 H30 Cl2 N2 O
Calculated formula	C14 H30 Cl2 N2 O
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	17.482 ± 0.002 Å
b	22.194 ± 0.002 Å
c	9.66 ± 0.001 Å
α	90°
β	120.173 ± 0.002°
γ	90°
Cell volume	3240.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4503116.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503116.cif
41358	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503116 via cif-deposit CGI script.	4503116.cif