Crystallography Open Database

Information card for entry 4519460

4519459 << 4519460 >> 4519461

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Structure parameters

Common name	Paraquat Iodide Bromide 0.88:1.12
Chemical name	1,1'-dimethyl-4,4'-bipyridin-1-ium iodide bromide
Formula	C12 H14 Br1.11 I0.89 N2
Calculated formula	C12 H14 Br1.112 I0.888 N2
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	6.0008 ± 0.0004 Å
b	8.1403 ± 0.0006 Å
c	13.7931 ± 0.0009 Å
α	90°
β	95.87 ± 0.003°
γ	90°
Cell volume	670.24 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0411
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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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