Crystallography Open Database

Information card for entry 4110587

Preview

Coordinates	4110587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H43 Br P2 Pt
Calculated formula	C34 H43 Br P2 Pt
SMILES	[Pt](Br)([P](CC)(CC)CC)([P](CC)(CC)CC)c1c2c(cc3ccccc13)c1ccccc1c1ccccc21
Title of publication	Pt and Pd 1,4-Shifts at the Edge of Dibenz[a,c]anthracene
Authors of publication	Anupam Singh; Paul R. Sharp
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	5998 - 5999
a	11.2515 ± 0.0005 Å
b	13.8933 ± 0.0007 Å
c	20.4873 ± 0.001 Å
α	90°
β	91.955 ± 0.001°
γ	90°
Cell volume	3200.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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