Crystallography Open Database

Information card for entry 7103457

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Structure parameters

Formula	C49 H35 Cl9 N6 O4
Calculated formula	C49 H35 Cl9 N6 O4
SMILES	[nH]1c2=C(C3=NC(=C(c4[nH]c(C(=C5N=C(C(=c1cc2)c1ccncc1)C=C5)c1ccc(OC(=O)C)cc1)cc4)c1ccncc1)C=C3)c1ccc(OC(=O)C)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl
Title of publication	Molecular tectonics: control of pore size and polarity in 3-D hexagonal coordination networks based on porphyrins and a zinc cation.
Authors of publication	Kühn, Elisabeth; Bulach, Véronique; Hosseini, Mir Wais
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	41
Pages of publication	5104 - 5106
a	9.7555 ± 0.0002 Å
b	13.5546 ± 0.0003 Å
c	20.0154 ± 0.0004 Å
α	78.319 ± 0.001°
β	76.71 ± 0.001°
γ	77.179 ± 0.001°
Cell volume	2479.38 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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