Crystallography Open Database

Information card for entry 4508142

Preview

Coordinates	4508142.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(nicotinamide).(pimelic acid) Form II
Formula	C13 H18 N2 O5
Calculated formula	C13 H18 N2 O5
SMILES	C(=O)(CCCCCC(=O)O)O.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	8.838 ± 0.003 Å
b	31.514 ± 0.008 Å
c	5.252 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1462.8 ± 0.8 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	0.1857
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2345
Weighted residual factors for all reflections included in the refinement	0.3072
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4508142.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4508142.cif
88834	2013-10-09	cif/ Adding structures of 4508134, 4508135, 4508136, 4508137, 4508138, 4508139, 4508140, 4508141, 4508142 via cif-deposit CGI script.	4508142.cif