Crystallography Open Database

Information card for entry 7115473

Preview

Coordinates	7115473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H82 Cl4 Fe O4 P4
Calculated formula	C78 H82 Cl4 Fe O4 P4
SMILES	[c]12([cH]3[c]4([c]5([cH]1[Fe]16782345[c]2([cH]1[c]6([c]7([cH]82)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C(C)(C)CCC1OCCCO1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C(C)(C)CCC1OCCCO1.C(Cl)Cl.C(Cl)Cl
Title of publication	Modular functionalized polyphosphines for supported materials: previously unobserved 31P-NMR 'through-space' ABCD spin systems and heterogeneous palladium-catalysed C-C and C-H arylation
Authors of publication	Matthieu Beauperin; Radomyr Smaliy; Helene Cattey; Philippe Meunier; Jun Ou; Patrick H. Toy; Jean-Cyrille Hierso
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	9505
a	17.1018 ± 0.0002 Å
b	15.8815 ± 0.0002 Å
c	26.2016 ± 0.0003 Å
α	90°
β	90.618 ± 0.001°
γ	90°
Cell volume	7116 ± 0.15 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 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	0.0593
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7115473.cif
125146	2014-10-09	cif/ Adding structures of 7115473, 7115474 via cif-deposit CGI script.	7115473.cif