Crystallography Open Database

Information card for entry 4511321

Preview

Coordinates	4511321.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	14.491 ± 0.005 Å
b	6.912 ± 0.0016 Å
c	16.848 ± 0.005 Å
α	90°
β	99.631 ± 0.012°
γ	90°
Cell volume	1663.7 ± 0.9 Å³
Cell temperature	210 K
Ambient diffraction temperature	210 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	0.0776
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for all reflections	0.0994
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	0.7576
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.	4511321.cif
116920	2014-06-14	cif/ Adding structures of 4511316, 4511317, 4511318, 4511319, 4511320, 4511321, 4511322, 4511323, 4511324 via cif-deposit CGI script.	4511321.cif