Crystallography Open Database

Information card for entry 4508140

Preview

Coordinates	4508140.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(malonic acid).bis(nicotinamide) Form I
Formula	C15 H16 N4 O6
Calculated formula	C15 H16 N4 O6
SMILES	C(=O)(CC(=O)O)O.c1(cnccc1)C(=O)N.c1(cnccc1)C(=O)N
Title of publication	Polymorphic Co-crystals from Polymorphic Co-crystal Formers: Competition between Carboxylic Acid...Pyridine and Phenol...Pyridine Hydrogen Bonds
Authors of publication	Lemmerer, Andreas; Adsmond, Daniel A.; Esterhuysen, Catharine; Bernstein, Joel
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3935
a	32.783 ± 0.003 Å
b	4.0815 ± 0.0003 Å
c	12.4392 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1664.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
179617 (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 4/50/81.	4508140.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4508140.cif
88834	2013-10-09	cif/ Adding structures of 4508134, 4508135, 4508136, 4508137, 4508138, 4508139, 4508140, 4508141, 4508142 via cif-deposit CGI script.	4508140.cif