Crystallography Open Database

Information card for entry 1503797

Preview

Coordinates	1503797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H55 F6 N5 O4
Calculated formula	C48 H55 F6 N5 O4
SMILES	[nH]1c2c(CC)c(CC)c1C=CC=c1[nH+]c(c(c1C)CC)C=c1[nH]c(c(c1CC)C)=c1[nH]c(c(c1C)CC)=Cc1[nH+]c(c(c1CC)C)=CC=C2.[O-]C(=O)C(F)(F)F.O=C([O-])C(F)(F)F
Title of publication	MacDonald-type reactions using bis-acrylaldehydes: synthesis of an expanded sapphyrin and vinylogous hexaphyrins.
Authors of publication	Zhang, Zhenjun; Ferrence, Gregory M.; Lash, Timothy D.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1249 - 1252
a	10.599 ± 0.002 Å
b	12.26 ± 0.003 Å
c	18.013 ± 0.004 Å
α	79.539 ± 0.004°
β	86.515 ± 0.004°
γ	78.451 ± 0.004°
Cell volume	2254.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503797.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503797.cif
39087	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503797 via cif-deposit CGI script.	1503797.cif