Crystallography Open Database

Information card for entry 7243620

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Coordinates	7243620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 Cl2 N
Calculated formula	C19 H11 Cl2 N
SMILES	Clc1ccc2c3nc4c(cc3Cc2c1)Cc1cc(Cl)ccc41
Title of publication	Aqueous CO2 fixation: construction of pyridine skeletons in cooperation with ammonium cations
Authors of publication	Xiang, Shiqun; Fan, Weibin; Zhang, Wei; Li, Yinghua; Guo, Shiwei; Huang, Deguang
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	20
Pages of publication	7950 - 7955
a	7.1916 ± 0.0003 Å
b	8.2658 ± 0.0004 Å
c	13.5299 ± 0.0005 Å
α	87.021 ± 0.004°
β	75.797 ± 0.004°
γ	68.795 ± 0.005°
Cell volume	726.3 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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