Crystallography Open Database

Information card for entry 4505655

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Structure parameters

Chemical name	isonicotinamide : form I
Formula	C6 H6 N2 O
Calculated formula	C6 H6 N2 O
SMILES	n1ccc(cc1)C(=O)N
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	10.1756 ± 0.0011 Å
b	5.7319 ± 0.0006 Å
c	10.034 ± 0.001 Å
α	90°
β	98.042 ± 0.007°
γ	90°
Cell volume	579.48 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0494
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505655.cif
179591	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.	4505655.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505655.cif
53680	2012-04-20	cif/ Adding structures of 4505655, 4505656, 4505657, 4505658, 4505659, 4505660, 4505661, 4505662, 4505663 via cif-deposit CGI script.	4505655.cif