Crystallography Open Database

Information card for entry 1507269

Preview

Coordinates	1507269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H26 Co F15 N5 P
Calculated formula	C57 H26 Co F15 N5 P
SMILES	c12ccc3C(=c4ccc5=C(c6ccc7=C(c8ccc1n8[Co](n23)(n45)([n]67)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.CC#N
Title of publication	Easy preparation of cobalt corrole and hexaphyrin and isolation of new oligopyrroles in the solvent-free condensation of pyrrole with pentafluorobenzaldehyde.
Authors of publication	Simkhovich, Liliya; Goldberg, Israel; Gross, Zeev
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	8
Pages of publication	1241 - 1244
a	25.451 ± 0.0001 Å
b	13.456 ± 0.0002 Å
c	28.128 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9633 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1854
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1507269.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507269.cif
53781	2012-04-20	cif/ Adding structures of 1507268, 1507269, 1507270, 1507271, 1507272 via cif-deposit CGI script.	1507269.cif