Crystallography Open Database

Information card for entry 7206640

7206639 << 7206640 >> 7206641

Preview

Coordinates	7206640.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(±)-trans-1,2-Diaminocyclohexane
Chemical name	(±)-trans-1,2-Diaminocyclohexane
Formula	C6 H14 N2
Calculated formula	C6 H14 N2
SMILES	N[C@@H]1[C@H](CCCC1)N
Title of publication	Enantiomeric crystallization of (±)-trans-1,2-diaminocyclohexane under pressure
Authors of publication	Cai, Weizhao; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	6742
a	8.345 ± 0.008 Å
b	5.15 ± 0.007 Å
c	7.558 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	324.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	650000 kPa
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1395
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7206640.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206640.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206640.cif
29969	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7206638, 7206639, 7206640, 7206641, 7206642 via cif-deposit CGI script.	7206640.cif