Crystallography Open Database

Information card for entry 4505658

Preview

Coordinates	4505658.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	isonicotinamide : 4-nitrobenzoic acid
Formula	C13 H11 N3 O5
Calculated formula	C13 H11 N3 O5
SMILES	n1ccc(cc1)C(=O)N.c1(ccc(N(=O)=O)cc1)C(=O)O
Title of publication	Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility
Authors of publication	Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	2
Pages of publication	159
a	20.512 ± 0.004 Å
b	5.1675 ± 0.001 Å
c	23.694 ± 0.005 Å
α	90°
β	90.66 ± 0.03°
γ	90°
Cell volume	2511.3 ± 0.9 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	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
179591 (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 4/50/56.	4505658.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505658.cif
53680	2012-04-20	cif/ Adding structures of 4505655, 4505656, 4505657, 4505658, 4505659, 4505660, 4505661, 4505662, 4505663 via cif-deposit CGI script.	4505658.cif