Crystallography Open Database

Information card for entry 8103372

Preview

Coordinates	8103372.cif

Structure parameters

Formula	C36 H33 Cl Fe N3 O P Pd
Calculated formula	C36 H33 Cl Fe N3 O P Pd
SMILES	[Pd]1([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)c2[n]1cnc(N1CCOCC1)c2)[cH]1[cH]%10[cH]9[cH]8[cH]71)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
Title of publication	Crystal structure of chloro(4-morpholinyl-pyrimidin-6-yl-ferrocenyl-k2C1,N1)(triphenylphosphine-kP)palladium(II), PdCl[Fe(C5H5)(C13H13N3O)][P(C6H5)3]
Authors of publication	Su-Zhen Bai; Xin-Hua Lou; Lu-Meng Duan; Zhen Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	203
a	23.707 ± 0.003 Å
b	9.1945 ± 0.001 Å
c	17.6282 ± 0.0019 Å
α	90°
β	106.035 ± 0.001°
γ	90°
Cell volume	3693 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.038
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0738
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103372.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103372.cif
62133	2012-07-07	cif/ Adding structures of 8103372 via cif-deposit CGI script.	8103372.cif