Crystallography Open Database

Information card for entry 1516133

Preview

Coordinates	1516133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H4 Br4 Cl4
Calculated formula	C20 H4 Br4 Cl4
SMILES	Clc1cc(Br)c2c3c1c1c(Cl)cc(c4c1c(c3c(cc2Br)Cl)c(cc4Br)Cl)Br
Title of publication	Toward perylene dyes by the hundsdiecker reaction.
Authors of publication	Zagranyarski, Yulian; Chen, Long; Jänsch, Daniel; Gessner, Thomas; Li, Chen; Müllen, Klaus
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2814 - 2817
a	7.4442 ± 0.0003 Å
b	27.2175 ± 0.001 Å
c	19.194 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3888.9 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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