Crystallography Open Database

Information card for entry 7112908

Preview

Coordinates	7112908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H58 F30 N6 O4 Zn2
Calculated formula	C90 H58 F30 N6 O12 Zn2
SMILES	Fc1c(F)c(F)c(F)c(c1C1=c2ccc3=C(c4[n]5[Zn]6([OH2])(n23)[n]2c1ccc2=C(c1cc2=C(c3ccc7C(=c8ccc9[n]8[Zn](n37)([n]2c1O6)(Oc5c(=C9c1c(c(c(c(c1F)F)F)F)F)c4)[OH2])c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F)F.O1CCCC1.O.C1CCOC1.C1CCCO1.O1CCCC1.O1CCCC1.O1CCCC1.O
Title of publication	Water-soluble doubly N-confused hexaphyrin: a near-IR fluorescent Zn(II) ion sensor in water.
Authors of publication	Ikawa, Yoshiya; Takeda, Mari; Suzuki, Masaaki; Osuka, Atsuhiro; Furuta, Hiroyuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	31
Pages of publication	5689 - 5691
a	20.43 ± 0.03 Å
b	8.939 ± 0.011 Å
c	25.15 ± 0.03 Å
α	90°
β	97.89 ± 0.06°
γ	90°
Cell volume	4550 ± 10 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1766
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112908.cif
112156	2014-04-30	cif/ Adding structures of 7112908 via cif-deposit CGI script.	7112908.cif