Crystallography Open Database

Information card for entry 4111831

Preview

Coordinates	4111831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-4-Amino-cyclohexanol
Chemical name	trans-4-Amino-cyclohexanol
Formula	C6 H13 N O
Calculated formula	C6 H13 N O
Title of publication	Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures
Authors of publication	Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10545 - 10559
a	5.259 ± 0.002 Å
b	11.954 ± 0.005 Å
c	11.73 ± 0.004 Å
α	90°
β	95.486 ± 0.008°
γ	90°
Cell volume	734 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1289
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111831.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111831.cif
63443	2012-08-01	cif/ Adding structures of 4111831 via cif-deposit CGI script.	4111831.cif