Crystallography Open Database

Information card for entry 4021475

Preview

Coordinates	4021475.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C27 H37 N7 O2 S2
Calculated formula	C27 H37 N7 O2 S2
SMILES	S1C(=NN(/C(=N/c2sc(nn2)C(C)(C)C)N[C@H](c2ncccc2)C)[C@H]1c1ccccc1O)C(C)(C)C.OC.S1C(=NN(/C(=N/c2sc(nn2)C(C)(C)C)N[C@@H](c2ncccc2)C)[C@@H]1c1ccccc1O)C(C)(C)C.OC
Title of publication	Synthesis of Azolyl Carboximidamides as Ligands for Zn(II) and Cu(II): Application of the Zn(II) Complexes as Catalysts for the Copolymerization of Carbon Dioxide and Epoxides
Authors of publication	Martin Walther; Kurt Wermann; Marion Lutsche; Wolfgang Günther; Helmar Görls; Ernst Anders
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	1399 - 1406
a	9.6218 ± 0.0002 Å
b	28.36 ± 0.001 Å
c	11.5099 ± 0.0004 Å
α	90°
β	107.566 ± 0.002°
γ	90°
Cell volume	2994.3 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.1551
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.2362
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4021475.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4021475.cif
178392	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/14.	4021475.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021475.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021475.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4021475.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4021475.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4021475.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021475.cif