Crystallography Open Database

Information card for entry 7005880

Preview

Coordinates	7005880.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,free ligand
Formula	C74 H105 N9 O4
Calculated formula	C70 H97 N9 O3
SMILES	C(c1cc(cc(c1OCCN1CCN(CC1)Cc1ncccc1)C)C(C)(C)C)(c1cc(cc(c1OCCN1CCN(CC1)Cc1ncccc1)C)C(C)(C)C)c1cc(cc(c1OCCN1CCN(CC1)Cc1ncccc1)C)C(C)(C)C
Title of publication	Synthesis and reactivity of a C3-symmetric trinuclear zinc(II) hydroxide catalyst efficient at phosphate diester transesterification.
Authors of publication	Mitra, Ranjan; Peters, Matthew W.; Scott, Michael J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	35
Pages of publication	3924 - 3935
a	16.7988 ± 0.0005 Å
b	16.7988 ± 0.0005 Å
c	102.377 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	25020.1 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1716
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.263
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
179762 (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 7/00/58.	7005880.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005880.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005880.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005880.cif