Crystallography Open Database

Information card for entry 7033471

Preview

Coordinates	7033471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 B Cl6 Cu F4 Fe2 N2 P2 S2
Calculated formula	C52 H50 B Cl6 Cu F4 Fe2 N2 P2 S2
SMILES	[Cu]12([S]=C(N(C)C)[c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[c]3([cH]%11[cH]%10[cH]9[cH]83)[P]1(c1ccccc1)c1ccccc1)[S]=C(N(C)C)[c]13[cH]4[Fe]56789%101([cH]4[cH]5[cH]36)[c]1([cH]7[cH]8[cH]9[cH]%101)[P]2(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	Synthesis of phosphinoferrocene amides and thioamides from carbamoyl chlorides and the structural chemistry of Group 11 metal complexes with these mixed-donor ligands.
Authors of publication	Fernandes, Tiago A.; Solařová, Hana; Císařová, Ivana; Uhlík, Filip; Štícha, Martin; Štěpnička, Petr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	7
Pages of publication	3092 - 3108
a	15.1921 ± 0.0004 Å
b	16.1101 ± 0.0003 Å
c	22.5908 ± 0.0004 Å
α	90°
β	94.686 ± 0.001°
γ	90°
Cell volume	5510.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	10
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	0.0449
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
204132 (current)	2017-12-10	cif/7/03/ Updating space group information in entries 7033467, 7033471, 7033472, 7033474, 7033475, 7034779, 7035709, 7035710, 7035711, 7035712, 7035713, 7035714, 7035715, 7035716, 7035717, 7035718, 7035719, 7036107, 7038585, 7039392, 7039397.	7033471.cif
180040	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/34.	7033471.cif
133282	2015-03-06	cif/ Updating files of 7033464, 7033465, 7033466, 7033467, 7033468, 7033469, 7033470, 7033471, 7033472, 7033473, 7033474, 7033475 Original log message: Adding full bibliography for 7033464--7033475.cif.	7033471.cif
129058	2014-12-25	cif/ Adding structures of 7033464, 7033465, 7033466, 7033467, 7033468, 7033469, 7033470, 7033471, 7033472, 7033473, 7033474, 7033475 via cif-deposit CGI script.	7033471.cif