Crystallography Open Database

Information card for entry 1572998

Preview

Coordinates	1572998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl F3 N5 Ni O3 P S
Calculated formula	C27 H22 Cl F3 N5 Ni O3 P S
SMILES	[Ni]12(Cl)[P](N(c3cccc([n]13)c1cn(n[n]21)c1ccccc1)C)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Nickel–PNN catalysed sustainable synthesis of polysubstituted quinolines under microwave irradiation
Authors of publication	Mohite, Manali A.; Sheokand, Sonu; Balakrishna, Maravanji S.
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	20
Pages of publication	5959 - 5969
a	8.5305 ± 0.0004 Å
b	9.4375 ± 0.0004 Å
c	17.6861 ± 0.0006 Å
α	90.703 ± 0.003°
β	98.984 ± 0.003°
γ	99.254 ± 0.004°
Cell volume	1387.06 ± 0.1 Å³
Cell temperature	273.15 ± 0.1 K
Ambient diffraction temperature	273.15 ± 0.1 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
295734 (current)	2024-11-04	cif/ Adding structures of 1572997, 1572998, 1572999, 1573000, 1573001, 1573002 via cif-deposit CGI script.	1572998.cif