Crystallography Open Database

Information card for entry 1508544

Preview

Coordinates	1508544.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HOArpyNMe2
Chemical name	HOArpyNMe2
Formula	C21 H32 N2 O
Calculated formula	C21 H32 N2 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	18.8396 ± 0.0014 Å
b	6.9526 ± 0.00059 Å
c	14.9354 ± 0.0015 Å
α	90°
β	107.219 ± 0.0032°
γ	90°
Cell volume	1868.6 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1318
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1965
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	1508544.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508544.cif
72046	2013-01-21	cif/ Adding structures of 1508540, 1508541, 1508542, 1508543, 1508544, 1508545 via cif-deposit CGI script.	1508544.cif