Crystallography Open Database

Information card for entry 4504647

Preview

Coordinates	4504647.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(3-pyridyl)acetamide, 5-nitroisophthalic acid
Formula	C22 H21 N5 O8
Calculated formula	C22 H21 N5 O8
Title of publication	2-Acetaminopyridine: A Highly Effective Cocrystallizing Agent
Authors of publication	Aakeröy, Christer B.; Hussain, Izhar; Desper, John
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	2
Pages of publication	474
a	19.5362 ± 0.0014 Å
b	9.3631 ± 0.0007 Å
c	12.7665 ± 0.001 Å
α	90°
β	113.382 ± 0.004°
γ	90°
Cell volume	2143.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179581 (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 4/50/46.	4504647.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504647.cif
47453	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504640, 4504641, 4504642, 4504643, 4504644, 4504645, 4504646, 4504647 via cif-deposit CGI script.	4504647.cif