Crystallography Open Database

Information card for entry 4502698

Preview

Coordinates	4502698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 N8 O2
Calculated formula	C36 H30 N8 O2
SMILES	c1(c(cc(c2ccncc2)nn1)c1ccc(c2c(c3ccncc3)nnc(c2)c2ccncc2)cc1)c1ccncc1.CO.CO
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	11.776 ± 0.001 Å
b	17.635 ± 0.001 Å
c	7.598 ± 0.002 Å
α	90°
β	106.24 ± 0.001°
γ	90°
Cell volume	1514.9 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0382
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1003
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
179557 (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 4/50/26.	4502698.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502698.cif
36522	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502695, 4502696, 4502697, 4502698, 4502699 via cif-deposit CGI script.	4502698.cif