Crystallography Open Database

Information card for entry 1508157

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Structure parameters

Chemical name	2,5-dihexyloxy-4-bromobenzaldehyde
Formula	C19 H29 Br O3
Calculated formula	C19 H29 Br O3
SMILES	Brc1cc(OCCCCCC)c(cc1OCCCCCC)C=O
Title of publication	Activating efficient phosphorescence from purely organic materials by crystal design.
Authors of publication	Bolton, Onas; Lee, Kangwon; Kim, Hyong-Jun; Lin, Kevin Y.; Kim, Jinsang
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	3
Pages of publication	205 - 210
a	9.5083 ± 0.0008 Å
b	9.6863 ± 0.0008 Å
c	10.9481 ± 0.0009 Å
α	68.563 ± 0.001°
β	85.847 ± 0.001°
γ	84.917 ± 0.001°
Cell volume	934 ± 0.13 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 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	0.0241
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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