Crystallography Open Database

Information card for entry 4506054

Preview

Coordinates	4506054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O7
Calculated formula	C12 H11 N3 O7
SMILES	O=C(N)c1cnccn1.O=C(O)c1cc(O)c(O)c(O)c1.O
Title of publication	Homo- or Heterosynthon? A Crystallographic Study on a Series of New Cocrystals Derived from Pyrazinecarboxamide and Various Carboxylic Acids Equipped with Additional Hydrogen Bonding Sites
Authors of publication	Adalder, Tapas Kumar; Sankolli, Ravish; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2533
a	7.2384 ± 0.0003 Å
b	27.1544 ± 0.0007 Å
c	7.5412 ± 0.0003 Å
α	90°
β	115.909 ± 0.005°
γ	90°
Cell volume	1333.27 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0727
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
179596 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60.	4506054.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506054.cif
57496	2012-05-18	cif/ Adding structures of 4506054 via cif-deposit CGI script.	4506054.cif