Crystallography Open Database

Information card for entry 1572058

1572057 << 1572058 >> 1572059

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Coordinates	1572058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Br Cl6 N2 Pd Sn
Calculated formula	C14 H19 Br Cl6 N2 Pd Sn
Title of publication	Effect of N-heterocyclic carbene in palladium–tin heterobimetallic catalysis: a DFT supported study on the C3–H functionalization of unprotected indoles
Authors of publication	Nayak, Mukesh Kumar; Maharana, Rajat Rajiv; Mohanty, Anuradha; Samanta, Kousik; Roy, Sujit
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	16
Pages of publication	4674 - 4683
a	9.03 ± 0.02 Å
b	10.515 ± 0.019 Å
c	14.25 ± 0.019 Å
α	103.95 ± 0.11°
β	106.54 ± 0.08°
γ	97.14 ± 0.12°
Cell volume	1231 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0899
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294400 (current)	2024-09-06	cif/ Updating files of 1572058 Original log message: Adding full bibliography for 1572058.cif.	1572058.cif
292731	2024-07-05	cif/ Adding structures of 1572058 via cif-deposit CGI script.	1572058.cif