Crystallography Open Database

Information card for entry 1515272

Preview

Coordinates	1515272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74.5 H22.25 Cl3.25 F24 N5 O P
Calculated formula	C74.5 H22.25 Cl3.25 F24 N5 O 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.c1(ccccc1)Cl.c1(ccccc1)Cl.c1(ccccc1)Cl.c1ccccc1Cl
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	29.5322 ± 0.0005 Å
b	10.3705 ± 0.0002 Å
c	41.5808 ± 0.0008 Å
α	90°
β	99.1602 ± 0.0008°
γ	90°
Cell volume	12572.3 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1505
Residual factor for significantly intense reflections	0.0993
Weighted residual factors for significantly intense reflections	0.2551
Weighted residual factors for all reflections included in the refinement	0.2961
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	1515272.cif
139747	2015-06-28	cif/1 Fixing some Z values and formulae	1515272.cif
110925	2014-04-20	cif/ Adding structures of 1515271, 1515272, 1515273, 1515274 via cif-deposit CGI script.	1515272.cif