Crystallography Open Database

Information card for entry 7116843

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Structure parameters

Formula	C64 H48 N8 S4 Zn2
Calculated formula	C64 H48 N8 S4 Zn2
SMILES	c1ccc2=C(c3ccc4c5ccc6C(=c7ccc[n]7[Zn]7(n56)n5c(c6ccc8C(=c9ccc[n]9[Zn]([n]12)(n34)n68)c1ccc(cc1)SC)ccc5C(=c1ccc[n]71)c1ccc(cc1)SC)c1ccc(cc1)SC)c1ccc(cc1)SC
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	15.1355 ± 0.0004 Å
b	14.9332 ± 0.0004 Å
c	24.9048 ± 0.0005 Å
α	90°
β	106.399 ± 0.001°
γ	90°
Cell volume	5400 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1008
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116843.cif
180282	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68.	7116843.cif
134265	2015-03-23	cif/ Adding structures of 7116839, 7116840, 7116841, 7116842, 7116843, 7116844, 7116845, 7116846, 7116847, 7116848, 7116849, 7116850, 7116851 via cif-deposit CGI script.	7116843.cif