Crystallography Open Database

Information card for entry 2017815

2017814 << 2017815 >> 2017816

Preview

Structure parameters

Chemical name	<i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'- bis(2-hydroxyethyl)ethane-1,2-diaminium dichloride
Formula	C18 H38 Cl2 N2 O4
Calculated formula	C18 H38 Cl2 N2 O4
SMILES	[C@H]1([C@H](CCCC1)[NH+](CCO)CC[NH+]([C@H]1[C@@H](CCCC1)O)CCO)O.[Cl-].[Cl-]
Title of publication	<i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)ethane-1,2-diaminium dichloride
Authors of publication	de Sousa, Alvaro S.; Hlam, Zanele; Fernandes, Manuel A.; Marques, Helder M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	o553 - o556
a	9.6668 ± 0.0003 Å
b	11.7616 ± 0.0004 Å
c	9.5471 ± 0.0003 Å
α	90°
β	97.21 ± 0.002°
γ	90°
Cell volume	1076.89 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180847 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78.	2017815.cif 2017815.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017815.cif 2017815.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017815.cif 2017815.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2017815.cif 2017815.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017815.cif 2017815.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2017815.cif 2017815.hkl
4123	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 2017815 via cif-deposit CGI script.	2017815.cif