Crystallography Open Database

Information card for entry 7212505

Preview

Coordinates	7212505.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyridazine
Chemical name	pyridazine
Formula	C4 H4 N2
Calculated formula	C4 H4 N2
SMILES	n1ncccc1
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	3.8432 ± 0.0008 Å
b	10.964 ± 0.002 Å
c	9.778 ± 0.002 Å
α	90°
β	91.13 ± 0.03°
γ	90°
Cell volume	411.93 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	270000 kPa
Number of distinct elements	3
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	0.0779
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1686
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
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.	7212505.cif
93072	2014-01-12	cif/ Adding structures of 7212505, 7212506, 7212507, 7212508 via cif-deposit CGI script.	7212505.cif