Crystallography Open Database

Information card for entry 7154422

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Coordinates	7154422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cl
Calculated formula	C13 H15 Cl
SMILES	C12CCC(CC1)C2(c1ccccc1)Cl
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	6.3915 ± 0.0004 Å
b	6.8582 ± 0.0005 Å
c	24.6067 ± 0.0017 Å
α	90°
β	94.259 ± 0.007°
γ	90°
Cell volume	1075.64 ± 0.13 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	0.0706
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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