Crystallography Open Database

Information card for entry 8107420

Preview

Coordinates	8107420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Br O3
Calculated formula	C13 H17 Br O3
Title of publication	Crystal structure of 4-((6-bromohexyl)oxy)-2-hydroxybenzaldehyde, C13H17BrO3
Authors of publication	Zhao, Wen-Ze
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	293 - 294
a	8.5759 ± 0.0012 Å
b	9.169 ± 0.0012 Å
c	9.9698 ± 0.0012 Å
α	81.677 ± 0.004°
β	76.029 ± 0.004°
γ	63.441 ± 0.004°
Cell volume	679.87 ± 0.16 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	301.72 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	0.077
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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