Crystallography Open Database

Information card for entry 2104372

Preview

Coordinates	2104372.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Formula	C18 H24 N5 O4 P3
Calculated formula	C18 H24 N5 O4 P3
SMILES	c1(ccccc1)OP1(=NP2(=NP3(=N1)OCCCN3)OCCCN2)Oc1ccccc1
Title of publication	Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography
Authors of publication	Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	3
Pages of publication	355 - 362
a	6.3073 ± 0.0001 Å
b	17.6438 ± 0.0004 Å
c	9.5481 ± 0.0002 Å
α	90°
β	96.552 ± 0.001°
γ	90°
Cell volume	1055.62 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2104372.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104372.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104372.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104372.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	2104372.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104372.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2104372.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2104372.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2104372.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2104372.cif
814	2009-09-04	cif/ Adding depositions of the Acta-Cryst-B-2009_03/, Acta-Cryst-C-2009_06/, Acta-Cryst-E-2009_06/ and J-Appl-Cryst-2009_03 structures.	2104372.cif