Crystallography Open Database

Information card for entry 7004623

Preview

Coordinates	7004623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H47 B Cl2 Cu F4 N5 O4 S2
Calculated formula	C41 H47 B Cl2 Cu F4 N5 O4 S2
Title of publication	Designing new ligands: asymmetric cyclopropanation by Cu(i) complexes based on functionalised pyridine-containing macrocyclic ligands
Authors of publication	Caselli, Alessandro; Cesana, Francesca; Gallo, Emma; Casati, Nicola; Macchi, Piero; Sisti, Massimo; Celentano, Giuseppe; Cenini, Sergio
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	32
Pages of publication	4202 - 4205
a	9.758 ± 0.005 Å
b	15.027 ± 0.005 Å
c	15.102 ± 0.005 Å
α	90°
β	93.652 ± 0.005°
γ	90°
Cell volume	2210 ± 1.5 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	9
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179750 (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 7/00/46.	7004623.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004623.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004623.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004623.cif