Crystallography Open Database

Information card for entry 4315179

Preview

Coordinates	4315179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H62 Fe2 N4 O4 Sn
Calculated formula	C58 H62 Fe2 N4 O4 Sn
SMILES	c1(c2c3c(c(c4[n]3[Sn]35(n2c(c1CC)C=Cc1c(c(c(c2c(c(c([n]32)=CC=4)CC)CC)n51)CC)CC)(OC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)CC)CC)CC
Title of publication	Synthesis of a Novel Sn(IV) Porphycene-Ferrocene Triad Linked by Axial Coordination and Solvent Polarity Effect in Photoinduced Charge Separation Process
Authors of publication	Daisuke Maeda; Hisashi Shimakoshi; Masaaki Abe; Mamoru Fujitsuka; Testuro Majima; Yoshio Hisaeda
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	2872 - 2880
a	14.203 ± 0.007 Å
b	7.38 ± 0.004 Å
c	23.318 ± 0.011 Å
α	90°
β	91.46 ± 0.009°
γ	90°
Cell volume	2443 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.1256
Residual factor for significantly intense reflections	0.1149
Weighted residual factors for significantly intense reflections	0.3104
Weighted residual factors for all reflections included in the refinement	0.3164
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
179231 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/51.	4315179.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315179.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315179.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4315179.cif
8322	2011-02-04	../uploads/cif-deposit/cod/cif Adding structures of 4315179 via cif-deposit CGI script.	4315179.cif