Crystallography Open Database

Information card for entry 4502039

4502038 << 4502039 >> 4502040

Preview

Coordinates	4502039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 N8
Calculated formula	C40 H26 N8
SMILES	c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)c1cnccc1)[nH]4)c1cnccc1)c1cnccc1)[nH]3)c1cnccc1
Title of publication	Versatile Molecular Recognition Features of Tetra(3-pyridyl)porphyrin in Crystal Engineering
Authors of publication	Lipstman, Sophia; Goldberg, Israel
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4596
a	15.1947 ± 0.0006 Å
b	6.2755 ± 0.0002 Å
c	16.4169 ± 0.0008 Å
α	90°
β	101.14 ± 0.0016°
γ	90°
Cell volume	1535.93 ± 0.11 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179551 (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 4/50/20.	4502039.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502039.cif
36214	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502039, 4502040, 4502041, 4502042, 4502043, 4502044, 4502045, 4502046, 4502047 via cif-deposit CGI script.	4502039.cif