Crystallography Open Database

Information card for entry 1508543

Preview

Coordinates	1508543.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HOArpyCH3
Chemical name	HOArpyCH3
Formula	C20 H27 N O
Calculated formula	C20 H27 N O
Title of publication	Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.
Authors of publication	Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.
Journal of publication	The journal of physical chemistry. A
Year of publication	2012
Journal volume	116
Journal issue	50
Pages of publication	12249 - 12259
a	9.625 ± 0.0003 Å
b	26.794 ± 0.0004 Å
c	6.906 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1781 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508543.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508543.cif
72046	2013-01-21	cif/ Adding structures of 1508540, 1508541, 1508542, 1508543, 1508544, 1508545 via cif-deposit CGI script.	1508543.cif