Crystallography Open Database

Information card for entry 4319786

4319785 << 4319786 >> 4319787

Preview

Coordinates	4319786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 N8 P2
Calculated formula	C48 H50 N8 P2
SMILES	Cc1c(c(cc(C)c1)C)c1cccc(c1P1(=NP(=N1)(N=N#N)c1c(c2c(cc(C)cc2C)C)cccc1c1c(cc(cc1C)C)C)N=N#N)c1c(cc(cc1C)C)C
Title of publication	Reaction of m-Terphenyldichlorophosphanes with Sodium Azide: Synthesis and Characterization of Stable Azidocyclophosphazenes
Authors of publication	Rudolf J. Wehmschulte; Masood A. Khan; Shawn I. Hossain
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2756 - 2762
a	10.874 ± 0.003 Å
b	10.767 ± 0.003 Å
c	18.868 ± 0.004 Å
α	90°
β	101.555 ± 0.012°
γ	90°
Cell volume	2164.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2204
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179277 (current)	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 4/31/97.	4319786.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319786.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319786.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' ) &	4319786.cif
16587	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319786 via cif-deposit CGI script.	4319786.cif