Crystallography Open Database

Information card for entry 4519465

4519464 << 4519465 >> 4519466

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Structure parameters

Common name	Paraquat Bromide Chloride 0.49:1.51 trihydrate
Chemical name	1,1'-dimethyl-4,4'-bipyridin-1-ium chloride bromide trihydrate
Formula	C12 H20 Br0.49 Cl1.51 N2 O3
Calculated formula	C12 H20 Br0.4905 Cl1.5095 N2 O3
Title of publication	Adding a Pinch of Salt: Using Ionic Mixed-Crystal Seeds to Search for New Solid Forms
Authors of publication	Abdel Rahman Al Ahmad; Thierry Maris; Christian Pellerin; James D. Wuest
Journal of publication	Crystal Growth & Design
Year of publication	2023
Journal volume	23
Pages of publication	7472 - 7481
a	9.1539 ± 0.0004 Å
b	16.0477 ± 0.0007 Å
c	11.3448 ± 0.0005 Å
α	90°
β	109.414 ± 0.002°
γ	90°
Cell volume	1571.78 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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