Crystallography Open Database

Information card for entry 7007561

Preview

Coordinates	7007561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 Li0 N6 O6 P6
Calculated formula	C42 H66 N6 O6 P6
SMILES	P12N(C(C)(C)C)P(N2C(C)(C)C)Oc2ccc(cc2)OP2N(C(C)(C)C)P(N2C(C)(C)C)Oc2ccc(cc2)OP2N(C(C)(C)C)P(Oc3ccc(O1)cc3)N2C(C)(C)C
Title of publication	Targeting large phosp(III)azane macrocyles [{P(mu-NR)}(2)(LL)](n) (n> or = 2).
Authors of publication	Dodds, Fay; García, Felipe; Kowenicki, Richard A.; Parsons, Simon P.; McPartlin, Mary; Wright, Dominic S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	35
Pages of publication	4235 - 4243
a	17.41 ± 0.004 Å
b	15.925 ± 0.003 Å
c	37.093 ± 0.007 Å
α	90°
β	100.04 ± 0.03°
γ	90°
Cell volume	10127 ± 4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.198
Residual factor for significantly intense reflections	0.1687
Weighted residual factors for significantly intense reflections	0.3619
Weighted residual factors for all reflections included in the refinement	0.3729
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
179779 (current)	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 7/00/75.	7007561.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007561.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007561.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007561.cif