Crystallography Open Database

Information card for entry 4100849

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Coordinates	4100849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H53 P Si2 Ti
Calculated formula	C38 H53 P Si2 Ti
SMILES	[Ti]1234567([P](C)(C)C)([CH]8=C[C@H]9C[C@@H](C[C@@H]([C@H]18)[C]3([Si](C)(C)C)=[C]29c1ccccc1)/C(=C/[Si](C)(C)C)c1ccccc1)[cH]1[cH]4[cH]5[cH]6[cH]71.[Ti]1234567([P](C)(C)C)([CH]8=C[C@@H]9C[C@H](C[C@H]([C@@H]18)[C]3([Si](C)(C)C)=[C]29c1ccccc1)/C(=C/[Si](C)(C)C)c1ccccc1)[cH]1[cH]4[cH]5[cH]6[cH]71
Title of publication	Structural and Spectroscopic Demonstration of Agostic C–C Interactions in Electron-Deficient Metallacyclobutanes and Related Cage Complexes: Possible Implications for Olefin Polymerizations and Metatheses
Authors of publication	Harvey, Benjamin G.; Mayne, Charles L.; Arif, Atta M.; Ernst, Richard D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	47
Pages of publication	16426 - 16435
a	11.1012 ± 0.0003 Å
b	8.5576 ± 0.0001 Å
c	38.4579 ± 0.0011 Å
α	90°
β	97.6502 ± 0.001°
γ	90°
Cell volume	3620.97 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302352 (current)	2025-10-03	Update bibliographic information in entries 4100849-4100853	4100849.cif
178754	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/08.	4100849.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100849.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.	4100849.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.	4100849.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/'	4100849.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100849.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.	4100849.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)	4100849.cif