Crystallography Open Database

Information card for entry 7025207

Preview

Coordinates	7025207.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phosphazene 3 with no inclusion
Formula	C24 H27 N6 O3 P3
Calculated formula	C24 H27 N6 O3 P3
SMILES	C1[C@@H](c2ccccc2)NP2(=NP3(=NP4(=N2)N[C@@H](CO4)c2ccccc2)N[C@@H](CO3)c2ccccc2)O1
Title of publication	Synthesis and inclusion behavior of cyclotriphosphazene molecules with asymmetric spiro rings.
Authors of publication	Lee, David K. Y.; Jackson, Anne-Martine S; Fushimi, Toshiki; Yennawar, Hemant; Allcock, Harry R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	22
Pages of publication	5341 - 5348
a	9.4582 ± 0.0008 Å
b	22.3485 ± 0.0018 Å
c	25.314 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5350.8 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179958 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/52.	7025207.cif
123941	2014-09-17	cif/7 Fixing Z value and formulae for several entries	7025207.cif
92884	2014-01-12	cif/ Adding structures of 7025205, 7025206, 7025207, 7025208, 7025209 via cif-deposit CGI script.	7025207.cif