Crystallography Open Database

Information card for entry 4001697

Preview

Coordinates	4001697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H84 B2 Co N7 O6 S4
Calculated formula	C81 H84 B2 Co N7 O6 S4
SMILES	c1ccc(cc1)C1C(c2ccccc2)=[N]2[Co]3456[N]=1O[B]1(O[N]4=C(C(=[N]5O[B](O2)(O[N]6=C(C(=[N]3O1)c1ccccc1)c1ccccc1)c1ccc(s1)c1cccs1)c1ccccc1)c1ccccc1)c1ccc(s1)c1cccs1.Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
Title of publication	Charge Injection and Transport in Metal-Containing Conducting Polymers: Spectroelectrochemical Mapping of Redox Activities
Authors of publication	Liu, Wenjun; Huang, Weijie; Chen, Chun-Hsing; Pink, Maren; Lee, Dongwhan
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	18
Pages of publication	3650
a	21.843 ± 0.004 Å
b	16.346 ± 0.003 Å
c	22.79 ± 0.004 Å
α	90°
β	115.921 ± 0.003°
γ	90°
Cell volume	7318 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1332
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.2292
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-20	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001697.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001697.cif
71996	2013-01-21	cif/ Adding structures of 4001697 via cif-deposit CGI script.	4001697.cif