Crystallography Open Database

Information card for entry 7111455

Preview

Coordinates	7111455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H80 F22 N6 O10
Calculated formula	C96 H80 F22 N6 O10
SMILES	c12ccc(C(=c3ccc(n3)c3c4n(c(cc4)=C(c4c(F)c(F)c(OCC(C)(C)C)c(c4F)F)c4ccc(C(=c5ccc(n5)c5c6n(c(cc6)=C2c2c(F)c(F)c(OCC(C)(C)C)c(c2F)F)c2c5c(F)c(F)c(OCC(C)(C)C)c2F)c2c(F)c(F)c(OCC(C)(C)C)c(F)c2F)[nH]4)c2c3c(F)c(F)c(OCC(C)(C)C)c2F)c2c(F)c(F)c(c(c2F)F)OCC(C)(C)C)[nH]1.O.O.O.O
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	34.436 ± 0.008 Å
b	34.436 ± 0.008 Å
c	17.721 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	21014 ± 9 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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