Crystallography Open Database

Information card for entry 7133860

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Coordinates	7133860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Cl6 F6 N3 O8 Pd2
Calculated formula	C40 H34 F6 N4 O6 Pd2
Title of publication	Chelation-assisted and steric-controlled selectivity in the Pd-catalyzed C−H/C−H oxidative coupling of indoles
Authors of publication	Vijaykumar, Muniyappa; Pradhan, Chandini; Gonnade, Rajesh G.; Punji, Benudhar
Journal of publication	Chemical Communications
Year of publication	2024
a	11.1926 ± 0.0003 Å
b	14.311 ± 0.0004 Å
c	15.3221 ± 0.0004 Å
α	74.279 ± 0.001°
β	75.916 ± 0.001°
γ	69.724 ± 0.001°
Cell volume	2185.49 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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