Crystallography Open Database

Information card for entry 4504094

Preview

Coordinates	4504094.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Zn-5,15-di(4-methylphenyl)-10,20-di(4-nitrophenyl)porphyrin
Formula	C46 H30 N6 O4 Zn
Calculated formula	C46 H30 N6 O4 Zn
SMILES	C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Zn](n67)([n]45)n23)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C
Title of publication	Layered Porphyrin Coordination Polymers Based on Zinc···Nitro Recognition: Reversible Intercalation of Nitrobenzene
Authors of publication	Adilov, Salimgerey; Thalladi, Venkat R.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	3
Pages of publication	481
a	10.1936 ± 0.0015 Å
b	9.0611 ± 0.0013 Å
c	20.667 ± 0.003 Å
α	90°
β	102.475 ± 0.003°
γ	90°
Cell volume	1863.8 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.075
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1881
Weighted residual factors for all reflections included in the refinement	0.2015
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179575 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40.	4504094.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4504094.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504094.cif
44917	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504094, 4504095 via cif-deposit CGI script.	4504094.cif