Crystallography Open Database

Information card for entry 4060057

Preview

Coordinates	4060057.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C28 H29 N O5
Calculated formula	C28 H29 N O5
SMILES	O1[C@]23N(C(=C(C[C@@]3(C(=C2C(=O)OCC)c2ccccc2)C)C(=O)OCC)c2ccccc2)CC1.O1[C@@]23N(C(=C(C[C@]3(C(=C2C(=O)OCC)c2ccccc2)C)C(=O)OCC)c2ccccc2)CC1
Title of publication	Chemoselective Stepwise Demetalation of Unusually Stable Fischer Biscarbene Complexes by Domino [4+2]/[2+2] Cycloaddition of 2-Isopropenyl-2-oxazoline to 1-Alkynyl Fischer Carbene Complexes of Chromium and Tungsten
Authors of publication	Jinzhu Chen; Zhengkun Yu; Zhaoyan Zheng; Kaichun Gu; Sizhong Wu; Fanlong Zeng; Weiqiang Tan; Xiaowei Wu; Wenjing Xiao
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Pages of publication	302 - 308
a	38.242 ± 0.009 Å
b	7.1774 ± 0.0017 Å
c	17.705 ± 0.004 Å
α	90°
β	92.733 ± 0.005°
γ	90°
Cell volume	4854.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1657
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	0.707
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4060057.cif
178489	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/00.	4060057.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4060057.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060057.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.	4060057.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.	4060057.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.	4060057.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	4060057.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060057.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060057.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060057.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060057.cif