Crystallography Open Database

Information card for entry 7133809

Preview

Coordinates	7133809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.5 H2.83 Cl0.17 N0 O0.5 S0.33
Calculated formula	C3.5 H2.83333 Cl0.166667 O0.5 S0.333333
Title of publication	Electron-donor-acceptor (EDA) complex-driven regioselective vicinal and oxidative geminal functionalization of alkynes.
Authors of publication	Barik, Dinabandhu; Chakraborty, Nikita; Sahoo, Ashish K.; Dhara, Hirendra Nath; Patel, Bhisma K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	86
Pages of publication	12577 - 12580
a	8.2512 ± 0.0005 Å
b	11.5639 ± 0.0008 Å
c	11.6055 ± 0.0008 Å
α	117.324 ± 0.001°
β	97.055 ± 0.002°
γ	94.082 ± 0.002°
Cell volume	966.08 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.421
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
296258 (current)	2024-12-06	cif/ Updating files of 7133809, 7133810 Original log message: Adding full bibliography for 7133809--7133810.cif.	7133809.cif
294988	2024-10-03	cif/ Adding structures of 7133809, 7133810 via cif-deposit CGI script.	7133809.cif