Crystallography Open Database

Information card for entry 1501849

Preview

Coordinates	1501849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 N4
Calculated formula	C44 H42 N4
SMILES	[nH]1c2c(C(C)C)c3c1c1[nH]c(c(c1c1c3cccc1)C(C)C)C=Cc1nc3c(c1C(C)C)c1ccccc1c1c3nc(c1C(C)C)C=C2
Title of publication	Dinaphthoporphycenes: synthesis and nonlinear optical studies.
Authors of publication	Sarma, Tridib; Panda, Pradeepta K.; Anusha, P. T.; Rao, S. Venugopal
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	188 - 191
a	15.429 ± 0.002 Å
b	6.4378 ± 0.0009 Å
c	16.994 ± 0.003 Å
α	90°
β	105.454 ± 0.014°
γ	90°
Cell volume	1627 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0739
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501849.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501849.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501849.cif
35202	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501849, 1501850, 1501851 via cif-deposit CGI script.	1501849.cif