Crystallography Open Database

Information card for entry 1572999

Preview

Coordinates	1572999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 Cl N5 Ni P
Calculated formula	C25 H19 Cl N5 Ni P
SMILES	[Ni]12(Cl)P(=Nc3[n]1c(c1cn(n[n]21)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1
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	21.2519 ± 0.0014 Å
b	10.0002 ± 0.0005 Å
c	24.7491 ± 0.0015 Å
α	90°
β	114.089 ± 0.007°
γ	90°
Cell volume	4801.7 ± 0.6 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	1572999.cif