Crystallography Open Database

Information card for entry 7116842

Preview

Coordinates	7116842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H27 Cl3 N4 S2
Calculated formula	C33 H27 Cl3 N4 S2
SMILES	c1ccc(C(=c2ccc(c3ccc(C(=c4ccc[n]4)c4ccc(cc4)SC)[nH]3)n2)c2ccc(cc2)SC)[nH]1.C(Cl)(Cl)Cl
Title of publication	On Zn(II) 2,2'-bisdipyrrin circular helicates
Authors of publication	Stephane A. Baudron; Herve Ruffin; Mir Wais Hosseini
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5906
a	8.9232 ± 0.0002 Å
b	12.3869 ± 0.0003 Å
c	14.6782 ± 0.0004 Å
α	75.749 ± 0.001°
β	75.097 ± 0.001°
γ	86.521 ± 0.001°
Cell volume	1519.57 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7116842.html