Crystallography Open Database

Information card for entry 7003567

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Coordinates	7003567.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	1,4,8,11-Tetramesityl-1,4,6,8,11,12-hexaaza-5,7-diphosphonia- dispiro(4.1.4.1)-dodeca-2,6,9-triene-bis(trifluormethansulfonate)
Chemical name	1,4,8,11-Tetramesityl-1,4,6,8,11,12-hexaaza-5,7-diphosphonia- dispiro[4.1.4.1]-dodeca-2,6,9-triene-bis(trifluormethansulfonate)
Formula	C44 H52 F12 N6 O12 P2 S4
Calculated formula	C44 H52 F12 N6 O12 P2 S4
SMILES	C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)O.C1=CN([P+]2(N[P+]3(N2)N(C=CN3c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)O
Title of publication	Phosphazene vs.diazaphospholene PN-bond cleavage in spirocyclic cyclodiphosphazenes
Authors of publication	Burck, Sebastian; Gudat, Dietrich; Nieger, Martin; Schalley, Christoph A.; Weilandt, Torsten
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	26
Pages of publication	3478 - 3485
a	31.662 ± 0.002 Å
b	12.3344 ± 0.0013 Å
c	16.2491 ± 0.0017 Å
α	90°
β	108.536 ± 0.003°
γ	90°
Cell volume	6016.6 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.1962
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2616
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7003567.cif
179739	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/35.	7003567.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7003567.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003567.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003567.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003567.cif