Crystallography Open Database

Information card for entry 4500097

Preview

Coordinates	4500097.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(isonicotinamide) hydrate Form I
Formula	C6 H8 N2 O2
Calculated formula	C6 H8 N2 O2
SMILES	c1(ccncc1)C(=O)N.O
Title of publication	Pharmaceutical Co-crystals with Isonicotinamide—Vitamin B3, Clofibric Acid, and Diclofenac—and Two Isonicotinamide Hydrates
Authors of publication	Báthori, Nikoletta B.; Lemmerer, Andreas; Venter, Gerhard A.; Bourne, Susan A.; Caira, Mino R.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	1
Pages of publication	75
a	7.418 ± 0.002 Å
b	10.774 ± 0.003 Å
c	16.608 ± 0.005 Å
α	90°
β	92.686 ± 0.007°
γ	90°
Cell volume	1325.9 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
179531 (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 4/50/00.	4500097.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500097.cif
34341	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500094, 4500095, 4500096, 4500097, 4500098 via cif-deposit CGI script.	4500097.cif