Crystallography Open Database

Information card for entry 7111453

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Coordinates	7111453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H43 Cl6 F13 N6 O6
Calculated formula	C74 H43 Cl6 F13 N6 O6
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.Fc1c2c3c4n(c(cc4)=C(c4nc(cc4)=C(c4[nH]c(cc4)C(=c4ccc5n4c4c(c5c5nc(cc5)=C(c5[nH]c3cc5)c3c(OC)cccc3OC)c(F)c(F)c(F)c4F)c3c(OC)cccc3OC)c3c(F)c(F)c(F)c(F)c3F)c3c(OC)cccc3OC)c2c(F)c(F)c1F
Title of publication	Doubly N-fused meso-aryl substituted hexaphyrins(1.1.1.1.1.1)
Authors of publication	Suzuki, Masaaki; Taniguchi, Ryuichiro; Osuka, Atsuhiro
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	23
Pages of publication	2682 - 2683
a	7.9826 ± 0.0007 Å
b	15.903 ± 0.001 Å
c	27.941 ± 0.002 Å
α	77.877 ± 0.004°
β	89.139 ± 0.004°
γ	83.136 ± 0.005°
Cell volume	3442.9 ± 0.5 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	0.1
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.478
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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