Crystallography Open Database

Information card for entry 4319428

4319427 << 4319428 >> 4319429

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Structure parameters

Formula	C76 H72 F12 N18 O2 P2 Ru2
Calculated formula	C76 H72 F12 N18 O2 P2 Ru2
SMILES	c1[n]2c(c3cccc[n]3[Ru]342([n]2ccccc2c2[n]3c(ccc2)c2[n]4cccc2)N=C=Nc2ccc(/N=N/c3ccc(N=C=N[Ru]456([n]7ccccc7c7cccc[n]47)[n]4ccccc4c4[n]5c(ccc4)c4[n]6cccc4)cc3)cc2)ccc1.[P](F)(F)(F)(F)(F)[F-].N#CC.O(CC)CC.[P](F)(F)(F)(F)(F)[F-].N#CC.O(CC)CC
Title of publication	A Donor-Acceptor-Donor Bridging Ligand in a Class III Mixed-Valence Complex
Authors of publication	Peter J. Mosher; Glenn P. A. Yap; Robert J. Crutchley
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1189 - 1195
a	12.48 ± 0.002 Å
b	13.09 ± 0.003 Å
c	14.147 ± 0.003 Å
α	79.792 ± 0.003°
β	68.027 ± 0.003°
γ	64.447 ± 0.003°
Cell volume	1933.2 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4319428.cif
179274	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 4/31/94.	4319428.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319428.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319428.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' ) &	4319428.cif
16160	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319428 via cif-deposit CGI script.	4319428.cif