Crystallography Open Database

Information card for entry 4511323

Preview

Coordinates	4511323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O8
Calculated formula	C16 H15 N3 O8
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	14.457 ± 0.006 Å
b	6.943 ± 0.002 Å
c	16.878 ± 0.006 Å
α	90°
β	99.648 ± 0.015°
γ	90°
Cell volume	1670.2 ± 1 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for all reflections	0.1056
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	0.7955
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511323.cif
116920	2014-06-14	cif/ Adding structures of 4511316, 4511317, 4511318, 4511319, 4511320, 4511321, 4511322, 4511323, 4511324 via cif-deposit CGI script.	4511323.cif