Crystallography Open Database

Information card for entry 1518351

Preview

Coordinates	1518351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N8 O8
Calculated formula	C12 H10 N8 O8
Title of publication	Solid-state determination of hop bitter acids in beer by UV-MALDI-Orbitrap Mass spectrometry
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Food Measurement and Characterization
Year of publication	2014
Journal volume	8
Journal issue	4
Pages of publication	343 - 355
a	4.456 ± 0.003 Å
b	9.632 ± 0.008 Å
c	10.51 ± 0.009 Å
α	115.22 ± 0.02°
β	96.23 ± 0.03°
γ	94.68 ± 0.02°
Cell volume	401.6 ± 0.6 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 2 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	0.114
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1903
Weighted residual factors for all reflections included in the refinement	0.2142
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518351.cif
128010	2014-11-29	cif/1/51/83/ (saulius@kolibris) Correcing _journal_issue tag name in 1518351.cif.	1518351.cif
128009	2014-11-29	cif/1/51/83/ (saulius@kolibris) Adding DOI and updating bibliographic information in 1518351.cif.	1518351.cif
128008	2014-11-29	cif/1/51/83/ (saulius@kolibris) Fixing author name tags and values in 1518351.cif.	1518351.cif
128007	2014-11-29	cif/ Adding structures of 1518351 via cif-deposit CGI script.	1518351.cif