Crystallography Open Database

Information card for entry 4503551

Preview

Coordinates	4503551.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal
Chemical name	trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal
Formula	C14 H30 N2 O2
Calculated formula	C14 H30 N2 O2
SMILES	C(C1CCC(CO)CC1)O.N[C@@H]1C[C@H](N)CCC1
Title of publication	Efficient Isomeric Enrichment in Cocrystals of Cyclohexanediamines and Low Molecular Weight Diols
Authors of publication	Scott, Janet L.; Hachiken, Satoshi; Tanaka, Koichi
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2447
a	19.426 ± 0.0007 Å
b	15.4031 ± 0.0006 Å
c	5.173 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1547.87 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
179569 (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 4/50/35.	4503551.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503551.cif
41624	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503550, 4503551 via cif-deposit CGI script.	4503551.cif