Crystallography Open Database

Information card for entry 2005276

2005275 << 2005276 >> 2005277

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Original IUCr paper	HTML

Structure parameters

Chemical name	Zinc-meso-tetra-p-tolylporphyrin
Formula	C48 H36 N4 Zn
Calculated formula	C48 H36 N4 Zn
SMILES	c12=C(c3n4c(C(=c5ccc6C(=c7n8c(=C(c(cc1)[n]2[Zn]48[n]56)c1ccc(cc1)C)cc7)c1ccc(cc1)C)c1ccc(cc1)C)cc3)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	9.942 ± 0.002 Å
b	9.245 ± 0.002 Å
c	20.982 ± 0.004 Å
α	90 ± 0.02°
β	99.12 ± 0.02°
γ	90 ± 0.02°
Cell volume	1904.2 ± 0.7 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for all reflections	0.1461
Weighted residual factors for significantly intense reflections	0.1352
Goodness-of-fit parameter for all reflections	1.012
Goodness-of-fit parameter for significantly intense reflections	1.034
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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