Crystallography Open Database

Information card for entry 7212508

Preview

Coordinates	7212508.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyridine:methanol 3:1 cocrystal
Chemical name	pyridine:methanol 3:1 cocrystal
Formula	C16 H19 N3 O
Calculated formula	C16 H19 N3 O
SMILES	n1ccccc1.n1ccccc1.n1ccccc1.OC
Title of publication	Density, freezing and molecular aggregation in pyridazine, pyridine and benzene
Authors of publication	Podsiadło, Marcin; Jakóbek, Katarzyna; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2561
a	6.771 ± 0.0014 Å
b	5.591 ± 0.0011 Å
c	18.1 ± 0.004 Å
α	90°
β	90.4 ± 0.03°
γ	90°
Cell volume	685.2 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	1800000 kPa
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.3587
Residual factor for significantly intense reflections	0.3001
Weighted residual factors for significantly intense reflections	0.285
Weighted residual factors for all reflections included in the refinement	0.307
Goodness-of-fit parameter for all reflections included in the refinement	2.301
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
180456 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212508.cif
93072	2014-01-12	cif/ Adding structures of 7212505, 7212506, 7212507, 7212508 via cif-deposit CGI script.	7212508.cif