Crystallography Open Database

Information card for entry 4511327

Preview

Coordinates	4511327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N O2
Calculated formula	C9 H11 N O2
Title of publication	Designing Hydrogen Bonds with Temperature-Dependent Proton Disorder: The Effect of Crystal Environment
Authors of publication	Parkin, Andrew; Seaton, Colin C.; Blagden, Nicholas; Wilson, Chick C.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	3
Pages of publication	531
a	6.648 ± 0.007 Å
b	8.056 ± 0.012 Å
c	8.631 ± 0.01 Å
α	89.06 ± 0.05°
β	85.29 ± 0.04°
γ	66.2 ± 0.05°
Cell volume	421.4 ± 0.9 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for all reflections	0.1525
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	0.8745
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511327.cif
116921	2014-06-14	cif/ Adding structures of 4511325, 4511326, 4511327 via cif-deposit CGI script.	4511327.cif