Crystallography Open Database

Information card for entry 4083544

Preview

Coordinates	4083544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 Br P
Calculated formula	C14 H22 Br P
SMILES	Brc1c(P(C(C)(C)C)C(C)(C)C)cccc1
Title of publication	Synthesis and Reactivity ofo-Phosphane Oxide Substituted Aryl(hydro)borates and Aryl(hydro)boranes
Authors of publication	Breunig, Jens Michael; Lehmann, Felix; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	12
Pages of publication	3163
a	9.7908 ± 0.0012 Å
b	15.5575 ± 0.0016 Å
c	10.0203 ± 0.0012 Å
α	90°
β	104.322 ± 0.009°
γ	90°
Cell volume	1478.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.039
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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