Crystallography Open Database

Information card for entry 7109894

Preview

Coordinates	7109894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H27 Cl
Calculated formula	C35 H27 Cl
SMILES	Clc1cc(ccc1)C(C=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1
Title of publication	Catalytic cross deoxygenative and dehydrogenative coupling of aldehydes and alkenes: a redox-neutral process to produce skipped dienes
Authors of publication	Bo Qian; Guoying Zhang; Yongzheng Ding; Hanmin Huang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	9839
a	9.9726 ± 0.0012 Å
b	11.8001 ± 0.0009 Å
c	12.7945 ± 0.0018 Å
α	88.88 ± 0.009°
β	71.972 ± 0.012°
γ	65.771 ± 0.01°
Cell volume	1295.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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