Crystallography Open Database

Information card for entry 1559550

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Coordinates	1559550.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-Dichlorotitanium(IV) Tetraphenylporphyrin
Formula	C44 H28 Cl2 N4 Ti
Calculated formula	C44 Cl2 N4 Ti
SMILES	[n]12c3=C(c4n5[Ti]61(Cl)([n]1c(ccc1=C(c5cc4)c1ccccc1)C(=c1n6c(=C(c2cc3)c2ccccc2)cc1)c1ccccc1)Cl)c1ccccc1
Title of publication	A Synchrotron X-Ray Powder Diffraction Study of the Structure of trans-Dichlorotitanium(IV) Tetraphenylporphyrin
Authors of publication	Christensen, A. Norlund; Grand, A.; Lehmann, M. S.; Cox, D. E.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1990
Journal volume	44
Pages of publication	103 - 105
a	13.5956 ± 0.0002 Å
b	13.5956 ± 0.0002 Å
c	9.8681 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1824.02 ± 0.04 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor R(I) for significantly intense reflections	0.128
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.315 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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