Crystallography Open Database

Information card for entry 1515273

Preview

Coordinates	1515273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H30 F24 N5 P S
Calculated formula	C76 H30 F24 N5 P S
SMILES	c12ccc3C(=c4ccc5=C(c6c(c7c(=C(c8ccc9c(c%10c(c7c7c1c1c(c(c(c(c1n%107)F)F)F)F)n89)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)n6)P(n23)(n45)=S)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Phosphorus complexes of a triply-fused [24]pentaphyrin
Authors of publication	Higashino, Tomohiro; Osuka, Atsuhiro
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	1
Pages of publication	103
a	19.4591 ± 0.0005 Å
b	8.6913 ± 0.0002 Å
c	37.1609 ± 0.0011 Å
α	90°
β	94.5998 ± 0.0018°
γ	90°
Cell volume	6264.6 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1515273.cif
110925	2014-04-20	cif/ Adding structures of 1515271, 1515272, 1515273, 1515274 via cif-deposit CGI script.	1515273.cif