Crystallography Open Database

Information card for entry 4323738

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Structure parameters

Common name	Zn(II)cis-TEtTPP(pyr)
Chemical name	(2,3,7,18-Tetraethyl-5,10,15,20-tetraphenyl- porphyrinato)zinc(II)pyridine
Formula	C57 H49 N5 Zn
Calculated formula	C57 H49 N5 Zn
SMILES	[Zn]123([n]4ccccc4)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)c1ccccc1)c(CC)c2CC)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	12.142 ± 0.003 Å
b	13.794 ± 0.004 Å
c	15.574 ± 0.005 Å
α	69.06 ± 0.03°
β	72.05 ± 0.02°
γ	69.93 ± 0.02°
Cell volume	2236.5 ± 1.2 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126 ± 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	0.1189
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for all reflections	0.1568
Weighted residual factors for significantly intense reflections	0.1241
Goodness-of-fit parameter for all reflections	1.017
Goodness-of-fit parameter for significantly intense reflections	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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