Crystallography Open Database

Information card for entry 4111902

4111901 << 4111902 >> 4111903

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Structure parameters

Formula	C104 H47 F15 N6
Calculated formula	C104 H47 F15 N6
SMILES	Fc1c(C2=c3[nH]c(cc3)=C(c3nc(=C(c4nc(=C(c5[nH]c(C(=c6[n]c(C(=c7[n]c2cc7)c2c7ccccc7cc7ccccc27)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c5ccccc5cc5ccccc25)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c2c3ccccc3cc3ccccc23)c(F)c(F)c(F)c1F.c1(CC=CC=C)ccc(CC=CC=C)cc1.c1ccccc1
Title of publication	Comparative Photophysics of [26]- and [28]Hexaphyrins(1.1.1.1.1.1): Large Two-Photon Absorption Cross Section of Aromatic [26]Hexaphyrins(1.1.1.1.1.1)
Authors of publication	Tae Kyu Ahn; Jung Ho Kwon; Deok Yun Kim; Dae Won Cho; Dae Hong Jeong; Seong Keun Kim; Masaaki Suzuki; Soji Shimizu; Atsuhiro Osuka; Dongho Kim
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	12856 - 12861
a	15.722 ± 0.007 Å
b	17.056 ± 0.004 Å
c	17.622 ± 0.007 Å
α	79.99 ± 0.02°
β	64.28 ± 0.01°
γ	72.74 ± 0.02°
Cell volume	4060 ± 3 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	2.2
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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