Crystallography Open Database

Information card for entry 7154421

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Coordinates	7154421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Br
Calculated formula	C13 H15 Br
SMILES	BrC1(C2CCC1CC2)c1ccccc1
Title of publication	σ-Holeπ and lone pairπ interactions in benzylic halides.
Authors of publication	Montoro, Teresa; Tardajos, Gloria; Guerrero, Andrés; Torres, María Del Rosario; Salgado, Cástor; Fernández, Israel; Osío Barcina, José
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	22
Pages of publication	6194 - 6202
a	6.201 ± 0.005 Å
b	30.714 ± 0.005 Å
c	6.35 ± 0.005 Å
α	90°
β	114.351 ± 0.005°
γ	90°
Cell volume	1101.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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