Crystallography Open Database

Information card for entry 8104754

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Coordinates	8104754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H14 Br2 N2
Calculated formula	C8 H14 Br2 N2
Title of publication	The twinned crystal structure of 1,3-phenylenedimethanaminium dibromide, C8H14Br2N2
Authors of publication	Brandt, Niklas; Reiss, Guido J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	519 - 521
a	9.0331 ± 0.0009 Å
b	13.4475 ± 0.0014 Å
c	27.586 ± 0.003 Å
α	90°
β	94.879 ± 0.009°
γ	90°
Cell volume	3338.8 ± 0.6 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
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	0.1025
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.565
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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