Crystallography Open Database

Information card for entry 2005277

2005276 << 2005277 >> 2005278

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Original IUCr paper	HTML

Structure parameters

Chemical name	zinc-meso-tetra-p-tolylporphyrin m-chlorotoluene solvate
Formula	C55 H43 Cl N4 Zn
Calculated formula	C48 H36 N4 Zn
SMILES	c12=C(c3ccc4C(=c5[n]6[Zn]7(n8c(=C(c9ccc(cc9)C)c6cc5)ccc8=C(c([n]17)cc2)c1ccc(cc1)C)n34)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Zinc‒<i>meso</i>-tetra-<i>p</i>-tolylporphyrin and its Chlorotoluene Channel-Type Clathrate with π‒π and C—H···π Interaction Modes Stabilizing the Porphyrin Host Lattice
Authors of publication	Dastidar, P.; Goldberg, I.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	8
Pages of publication	1976 - 1980
a	32.468 ± 0.009 Å
b	9.532 ± 0.001 Å
c	15.048 ± 0.002 Å
α	90 ± 0.01°
β	112.03 ± 0.02°
γ	90 ± 0.01°
Cell volume	4317.1 ± 1.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1391
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for all reflections	0.2834
Weighted residual factors for significantly intense reflections	0.2656
Goodness-of-fit parameter for all reflections	1.405
Goodness-of-fit parameter for significantly intense reflections	1.669
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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