Crystallography Open Database

Information card for entry 4025219

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Structure parameters

Formula	C97 H113 Cl2 N3
Calculated formula	C97 H113 Cl2 N3
SMILES	n1(c2cc(c(cc2c2c1c1c3c(n(c1c1c4cc(c(cc4n(c21)CCCCCCCCCCCC)c1ccccc1)c1ccccc1)CCCCCCCCCCCC)cc(c(c3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)CCCCCCCCCCCC.ClCCl
Title of publication	Self-Assembly of C3-Symmetrical Hexaaryltriindoles Driven by Solvophobic and CH-π Interactions
Authors of publication	Eva M. García-Frutos; Gunther Hennrich; Enrique Gutierrez; Angeles Monge; Berta Gómez-Lor
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1070 - 1076
a	11.357 Å
b	19.644 Å
c	20.167 Å
α	70.84°
β	87°
γ	81.05°
Cell volume	4198.22 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.2263
Residual factor for significantly intense reflections	0.1731
Weighted residual factors for significantly intense reflections	0.3997
Weighted residual factors for all reflections included in the refinement	0.4314
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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