Crystallography Open Database

Information card for entry 1515274

Preview

Coordinates	1515274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.75 H11 Cl3 F24 N6 O1.5 P
Calculated formula	C57.749 H11 Cl2.996 F24 N6 O1.502 P
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(=O)(n23)N45)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.ClC(Cl)(Cl)Cl.O.C(#N)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	10.1849 ± 0.0005 Å
b	14.9773 ± 0.0008 Å
c	17.6759 ± 0.001 Å
α	85.568 ± 0.003°
β	88.271 ± 0.003°
γ	76.766 ± 0.003°
Cell volume	2616.7 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1922
Residual factor for significantly intense reflections	0.119
Weighted residual factors for significantly intense reflections	0.2902
Weighted residual factors for all reflections included in the refinement	0.3747
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515274.cif
110925	2014-04-20	cif/ Adding structures of 1515271, 1515272, 1515273, 1515274 via cif-deposit CGI script.	1515274.cif