Crystallography Open Database

Information card for entry 4503118

Preview

Coordinates	4503118.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,7,N,N,N,N',N',N'-octamethyl-1,3-diaminoadamantane dibromide dihydrate
Formula	C18 H40 Br2 N2 O2
Calculated formula	C18 H40 Br2 N2 O2
SMILES	[Br-].[Br-].[N+](C12CC3([N+](C)(C)C)CC(CC(C1)(C3)C)(C2)C)(C)(C)C.O.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	9.154 ± 0.001 Å
b	14.825 ± 0.002 Å
c	16.722 ± 0.002 Å
α	108.774 ± 0.002°
β	90.969 ± 0.002°
γ	90.791 ± 0.002°
Cell volume	2147.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4503118.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503118.cif
41360	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503118 via cif-deposit CGI script.	4503118.cif