Crystallography Open Database

Information card for entry 8106382

Preview

Coordinates	8106382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Br F O2 S
Calculated formula	C8 H6 Br F O2 S
Title of publication	Crystal structure of guanidinium tetrapropylammonium bis(hydrogencarbonate) dihydrate, C15H40N4O8
Authors of publication	Zeng, Huahui; Shen, Qianjin; Wu, Xiangxiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1015 - 1017
a	4.7846 ± 0.0002 Å
b	9.6099 ± 0.0004 Å
c	10.326 ± 0.0004 Å
α	90°
β	103.137 ± 0.001°
γ	90°
Cell volume	462.36 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0215
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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