Crystallography Open Database

Information card for entry 4116854

Preview

Coordinates	4116854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 N9 Zn
Calculated formula	C59 H55 N9 Zn
SMILES	c12C(c3ccc4=C(c5ccc6C(c7ccc8=C(c(cc1)n2[Zn]([n]78)([n]1ccccc1)(n56)[n]34)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(C#N)C#N)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(C#N)C#N
Title of publication	Synthesis, Crystal Structure, and Electronic Structure of a 5,15-Dialkylideneporphyrin: A TCNQ/Porphyrin Hybrid
Authors of publication	Iain M. Blake; Harry L. Anderson; David Beljonne; Jean-Luc Brédas; William Clegg
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	10764 - 10765
a	28.0614 ± 0.001 Å
b	8.4932 ± 0.0004 Å
c	22.1477 ± 0.001 Å
α	90°
β	102.664 ± 0.002°
γ	90°
Cell volume	5150.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1363
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.4848 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178939 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/68.	4116854.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116854.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116854.cif
73043	2013-02-06	cif/ Adding structures of 4116854 via cif-deposit CGI script.	4116854.cif