Crystallography Open Database

Information card for entry 4116549

Preview

Coordinates	4116549.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetra(p-tolyl)porphyrin-Sn-(α-naphthoxy)2
Formula	C68 H50 N4 O2 Sn
Calculated formula	C68 H50 N4 O2 Sn
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Sn]([n]78)(n56)(Oc1cccc2ccccc12)([n]34)Oc1cccc2ccccc12)c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1
Title of publication	Antibody-Metalloporphyrin Catalytic Assembly Mimics Natural Oxidation Enzymes
Authors of publication	Shai Nimri; Ehud Keinan
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8978 - 8982
a	37.73 ± 0.02 Å
b	37.73 ± 0.02 Å
c	10.323 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	12727 ± 11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.2851
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.2501
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178936 (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 4/11/65.	4116549.cif
72674	2013-01-25	cif/ Adding structures of 4116549 via cif-deposit CGI script.	4116549.cif