Crystallography Open Database

Information card for entry 7129208

Preview

Coordinates	7129208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br2 O2
Calculated formula	C16 H14 Br2 O2
SMILES	BrC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)Br
Title of publication	Dibrominated Addition and Substitution of Alkenes Catalyzed by Mn2(CO)10
Authors of publication	Song, Xianheng; Meng, Shanshui; Zhang, Hong; Jiang, Yi; Chan, Albert S. C.; Zou, Yong
Journal of publication	Chemical Communications
Year of publication	2021
a	7.963 ± 0.0001 Å
b	6.0352 ± 0.0001 Å
c	16.021 ± 0.0002 Å
α	90°
β	93.637 ± 0.001°
γ	90°
Cell volume	768.391 ± 0.019 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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