Crystallography Open Database

Information card for entry 7110892

Preview

Coordinates	7110892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H65 N4 Na O16
Calculated formula	C82 H65 N4 Na O16
SMILES	n1c2C(=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c1cc2)c1ccc(cc1)C(=O)O)cc5)c1ccc(cc1)C(=O)O)cc4)c1ccc(cc1)C(=O)O)cc3)c1ccc(cc1)C(=O)O.[Na+].c1ccccc1C(=O)OCC.c1ccccc1C(=O)OCC.c1ccccc1C(=O)OCC.c1ccccc1C(=O)[O-]
Title of publication	New effective synthons for supramolecular self-assembly of meso-carboxyphenylporphyrins
Authors of publication	Diskin-Posner, Yael; Dahal, Sanjay; Goldberg, Israel
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	7
Pages of publication	585
a	9.854 ± 0.0003 Å
b	32.338 ± 0.0006 Å
c	11.358 ± 0.0015 Å
α	90 ± 0.0018°
β	110.521 ± 0.003°
γ	90 ± 0.002°
Cell volume	3389.7 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180222 (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 7/11/08.	7110892.cif
96002	2014-01-28	cif/ Adding structures of 7110892, 7110893 via cif-deposit CGI script.	7110892.cif