Crystallography Open Database

Information card for entry 1502147

Preview

Coordinates	1502147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H17 F10 N3
Calculated formula	C40 H17 F10 N3
SMILES	c12ccc(C(c3c(c(c(c(c3F)F)F)F)F)=c3ccc(C(=C(c4ccccc4)c4ccc(C=1c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1ccccc1)n3)n2
Title of publication	meso-Aryl triphyrin(2.1.1).
Authors of publication	Anju, K. S.; Ramakrishnan, S.; Srinivasan, A.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2498 - 2501
a	13.6059 ± 0.0004 Å
b	12.3268 ± 0.0003 Å
c	20.1794 ± 0.0006 Å
α	90°
β	105.299 ± 0.002°
γ	90°
Cell volume	3264.5 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0994
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1502147.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502147.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502147.cif
35465	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502147 via cif-deposit CGI script.	1502147.cif