Crystallography Open Database

Information card for entry 4502695

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Structure parameters

Formula	C20 H14 N4
Calculated formula	C20 H14 N4
SMILES	n1nc(c2cnccc2)cc(c2ccccc2)c1c1cnccc1
Title of publication	Pyridazines in Crystal Engineering. A Systematic Evaluation of the Role of Isomerism and Steric Factors in Determining Crystal Packing and Nano/Microcrystal Morphologies
Authors of publication	Varughese, Sunil; Draper, Sylvia M.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	6
Pages of publication	2571
a	14.359 ± 0.004 Å
b	7.104 ± 0.002 Å
c	15.82 ± 0.005 Å
α	90°
β	105.42 ± 0.006°
γ	90°
Cell volume	1555.6 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
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	0.0743
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1217
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4502695.cif
179557	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 4/50/26.	4502695.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502695.cif
36522	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502695, 4502696, 4502697, 4502698, 4502699 via cif-deposit CGI script.	4502695.cif