Crystallography Open Database

Information card for entry 4504245

Preview

Coordinates	4504245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 N4 O3
Calculated formula	C17 H22 N4 O3
SMILES	c1(c(cccc1)O)C(=O)O.[nH]1nc(cc1C)C.[nH]1nc(cc1C)C
Title of publication	Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O−H···N Hydrogen Bonds†
Authors of publication	López, Concepción; Claramunt, Rosa M.; García, María Ángeles; Pinilla, Elena; Torres, M. Rosario; Alkorta, Ibon; Elguero, José
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	6
Pages of publication	1176
a	7.751 ± 0.008 Å
b	10.954 ± 0.011 Å
c	20.77 ± 0.02 Å
α	90°
β	92.3 ± 0.02°
γ	90°
Cell volume	1762 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1451
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
179577 (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 4/50/42.	4504245.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504245.cif
44990	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504244, 4504245 via cif-deposit CGI script.	4504245.cif