Crystallography Open Database

Information card for entry 4315844

Preview

Coordinates	4315844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Cl4 Fe2 N3 P3
Calculated formula	C24 H18 Cl4 Fe2 N3 P3
SMILES	[cH]12[cH]3[cH]4[Fe]5678913([cH]1[cH]5[cH]6[cH]7[cH]81)[c]2(C#CP1(C#C[c]23[cH]5[cH]6[cH]7[cH]2[Fe]28%10%113567[cH]3[cH]2[cH]8[cH]%10[cH]%113)=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)[cH]49
Title of publication	Synthesis and Reactions of Ethynylferrocene-Derived Fluoro- and Chlorocyclotriphosphazenes
Authors of publication	Karunesh Keshav; Nem Singh; Anil J. Elias
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5753 - 5765
a	15.993 ± 0.003 Å
b	20.501 ± 0.003 Å
c	11.1149 ± 0.0017 Å
α	90°
β	130.846 ± 0.002°
γ	90°
Cell volume	2756.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.28
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4315844.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315844.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315844.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' ) &	4315844.cif
9006	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315844 via cif-deposit CGI script.	4315844.cif