Crystallography Open Database

Information card for entry 2230432

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Structure parameters

Chemical name	1-[(5-Bromopentyloxy)methyl]pyrene
Formula	C22 H21 Br O
Calculated formula	C22 H21 Br O
SMILES	BrCCCCCOCc1ccc2ccc3cccc4ccc1c2c34
Title of publication	1-[(5-Bromopentyloxy)methyl]pyrene
Authors of publication	Bian, Xixi; Cai, Tongjiang; Zhou, Jin; Huang, Qin; Xiao, Xunwen
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	o1456
a	7.417 ± 0.002 Å
b	7.4817 ± 0.0016 Å
c	17.545 ± 0.005 Å
α	79.924 ± 0.019°
β	88.9 ± 0.02°
γ	64.295 ± 0.012°
Cell volume	862 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0404
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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