Crystallography Open Database

Information card for entry 7216268

Preview

Coordinates	7216268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H51.5 Cu N9.5 O12
Calculated formula	C47 H29 Cu N5 O3
SMILES	[Cu]123[n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccc(O)cc4)n18)c1ccc(O)cc1)[n]27)c1ccc(O)cc1)n36)c1ccc2ccccc2n1
Title of publication	Porphyrin networks. Synthesis and supramolecular self-assembly of 5,10,15-tri(4-hydroxyphenyl)-20-(2-quinolyl) metalloporphyrins
Authors of publication	Vinodu, Mikki; Goldberg, Israel
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	87
Pages of publication	490
a	10.484 ± 0.0002 Å
b	19.531 ± 0.0005 Å
c	31.33 ± 0.001 Å
α	90°
β	93.382 ± 0.0009°
γ	90°
Cell volume	6404.1 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1044
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216268.cif
115344	2014-06-03	cif/ Adding structures of 7216268, 7216269 via cif-deposit CGI script.	7216268.cif