Crystallography Open Database

Information card for entry 1507880

Preview

Coordinates	1507880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H36 F6 Mn N4 Sb
Calculated formula	C51 H36 F6 Mn N4 Sb
SMILES	c12C(=c3ccc4=C(c5ccc6=C(c7ccccc7)c7ccc8C(=c(cc1)[n]2[Mn]([n]56)(n78)n34)c1ccccc1)c1ccccc1)c1ccccc1.F[Sb](F)(F)(F)([F-])F.c1(ccccc1)C
Title of publication	Manganese porphyrin catalyzed cycloisomerization of enynes.
Authors of publication	Ozawa, Takuya; Kurahashi, Takuya; Matsubara, Seijiro
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	3008 - 3011
a	10.575 ± 0.004 Å
b	15.748 ± 0.007 Å
c	13.296 ± 0.006 Å
α	90°
β	99.848 ± 0.007°
γ	90°
Cell volume	2181.6 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1507880.cif
113511	2014-05-13	cif/ Updating files of 1507880, 1507881 Original log message: Adding full bibliography for 1507880--1507881.cif.	1507880.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507880.cif
62366	2012-07-07	cif/ Adding structures of 1507880 via cif-deposit CGI script.	1507880.cif