Crystallography Open Database

Information card for entry 1503237

Preview

Coordinates	1503237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 N4
Calculated formula	C44 H42 N4
SMILES	n1c2=CC=c3[nH]c4c5nc(C=Cc6[nH]c7c1c(c2C(C)C)c1ccccc1c7c6C(C)C)c(c5c1ccccc1c4c3C(C)C)C(C)C
Title of publication	Dinaphthoporphycenes.
Authors of publication	Roznyatovskiy, Vladimir; Lynch, Vincent; Sessler, Jonathan L.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4424 - 4427
a	15.456 ± 0.004 Å
b	6.4033 ± 0.0015 Å
c	16.86 ± 0.004 Å
α	90°
β	105.23 ± 0.006°
γ	90°
Cell volume	1610 ± 0.7 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 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	0.0902
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71069 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.	1503237.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503237.cif
37117	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503237 via cif-deposit CGI script.	1503237.cif