Crystallography Open Database

Information card for entry 4323733

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Structure parameters

Common name	Zn(II)DEtTPP(b-pic)
Chemical name	(3-Picoline)(2,3-Diethyl-5,10,15,20-tetraphenyl- porphyrinato)zinc(II)
Formula	C54 H43 N5 Zn
Calculated formula	C54 H43 N5 Zn
SMILES	[Zn]123([n]4cc(ccc4)C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1
Title of publication	Synthesis and Structural Characterization of Nonplanar Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of β-Ethyl Substitution
Authors of publication	Mathias O. Senge; Werner W. Kalisch
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	6103 - 6116
a	10.033 ± 0.002 Å
b	16.124 ± 0.004 Å
c	16.447 ± 0.005 Å
α	60.94 ± 0.02°
β	83.16 ± 0.02°
γ	85.73 ± 0.02°
Cell volume	2308.7 ± 1.1 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	0.0974
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for all reflections	0.257
Weighted residual factors for significantly intense reflections	0.2024
Goodness-of-fit parameter for all reflections	0.819
Goodness-of-fit parameter for significantly intense reflections	0.805
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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