Crystallography Open Database

Information card for entry 4060451

Preview

Coordinates	4060451.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C111 H208 N8 O24 Si16
Calculated formula	C111 H208 N8 O24 Si16
SMILES	[Si](N([Si](C)(C)C)c1c(cccc1CC)CC)(O)(O)O.Cc1ccccc1
Title of publication	Synthesis, Spectral Studies, and Structural Characterization of a New Organosilanetriol, Its Amine Complexes, and a Surface Lewis Basic Cubic Aluminosilicate
Authors of publication	Prabusankar, Ganesan; Murugavel, Ramaswamy; Butcher, Ray J.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	9
Pages of publication	2124 - 2128
a	16.342 ± 0.003 Å
b	30.139 ± 0.006 Å
c	29.457 ± 0.006 Å
α	90°
β	102.68 ± 0.03°
γ	90°
Cell volume	14155 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1082
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4060451.cif
209049	2018-07-16	cif/ Merging entries 1100819-1100822 with entries 4060451-4060454. Marking entries 1100819-1100822 as duplicates of entries 4060451-4060454.	4060451.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4060451.cif
178493	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 4/06/04.	4060451.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4060451.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060451.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.	4060451.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.	4060451.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4060451.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/'	4060451.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060451.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.	4060451.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)	4060451.cif