Crystallography Open Database

Information card for entry 7116845

Preview

Coordinates	7116845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 N4 Ni O4
Calculated formula	C34 H26 N4 Ni O4
SMILES	c1ccc2C(=c3ccc[n]3[Ni]3(n12)[n]1cccc1=C(c1cccn31)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC
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	9.2124 ± 0.0003 Å
b	11.1476 ± 0.0003 Å
c	14.7168 ± 0.0005 Å
α	86.166 ± 0.001°
β	76.5 ± 0.001°
γ	70.682 ± 0.001°
Cell volume	1386.77 ± 0.08 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	0.0545
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180282 (current)	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.	7116845.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.	7116845.cif