Crystallography Open Database

Information card for entry 4070429

Preview

Coordinates	4070429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 Cl2 O4 Tl2
Calculated formula	C48 H54 Cl2 O4 Tl2
SMILES	O1[Tl](c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(O[Tl]1(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)Cl)Cl.O.O
Title of publication	Synthesis and Structure of Polynuclear Indoxanes and Thalloxanes Containing Bulkym-Terphenyl Substituents
Authors of publication	Ahmad, S. Usman; Beckmann, Jens
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	24
Pages of publication	6893
a	10.842 ± 0.015 Å
b	17.12 ± 0.02 Å
c	13.359 ± 0.015 Å
α	90°
β	92.52 ± 0.1°
γ	90°
Cell volume	2477 ± 5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0865
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1887
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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