Crystallography Open Database

Information card for entry 1516751

Preview

Coordinates	1516751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H47 Cl4 F40 N9 O
Calculated formula	C107 H47 Cl4 F40 N9 O
SMILES	ClCCl.ClCCl.Fc1c(C2=C3N=C([C@H]4[C@@H]3CN(C4)C)C(=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc(C(=c7[nH]c(=C(c8nc(=C(c9[nH]c2cc9)c2c(F)c(F)c(F)c(F)c2F)cc8)c2c(F)c(F)c(F)c(F)c2F)cc7)c2c(F)c(F)c(F)c(F)c2F)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.O.CCCCCCC.CCCCCCC
Title of publication	Synthesis of pyrrolidine-fused [34]- and [36]octaphyrins via 1,3-dipolar cycloaddition.
Authors of publication	Hata, Hiroshi; Kamimura, Yiho; Shinokubo, Hiroshi; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1169 - 1172
a	15.037 ± 0.009 Å
b	18.91 ± 0.01 Å
c	19.84 ± 0.01 Å
α	81.38 ± 0.06°
β	87.14 ± 0.06°
γ	66.8 ± 0.05°
Cell volume	5126 ± 5 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1516751.cif
118778	2014-06-30	cif/ Adding structures of 1516751 via cif-deposit CGI script.	1516751.cif