Crystallography Open Database

Information card for entry 4339167

Preview

Coordinates	4339167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H64 Cl6 N6 O6 P2 Pd
Calculated formula	C56 H64 Cl6 N6 O6 P2 Pd
SMILES	C1N2C(N3C[P]1(CN(C2c1ccc(OC)cc1)C3c1ccc(OC)cc1)[Pd](Cl)([P]12CN3C(c4ccc(OC)cc4)N(C2)C(N(C1)C3c1ccc(OC)cc1)c1ccc(OC)cc1)Cl)c1ccc(OC)cc1.ClCCl.C(Cl)Cl
Title of publication	Development of a series of P(CH(2)N=CHR)(3) and trisubstituted 1,3,5-Triaza-7-phosphaadamantane ligands.
Authors of publication	Huang, Rongcai; Frost, Brian J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	10962 - 10964
a	14.727 ± 0.0003 Å
b	22.0291 ± 0.0004 Å
c	8.7533 ± 0.0001 Å
α	90°
β	98.813 ± 0.001°
γ	90°
Cell volume	2806.24 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0902
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339167.cif
117174	2014-06-14	cif/ Adding structures of 4339167 via cif-deposit CGI script.	4339167.cif